zum Directory-modus

Quantentheorie und Spektroskopie: Schwingungsspektrum (Dichlormethan)

Ausgabefile zur Mopac-PM3-Berechnung Methylenchlorid

(Näheres zu Mopac-Berechnungen findet man hier.)

 Slightly shortened output listing:
  *******************************************************************************
  ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 **
  *******************************************************************************
  PM3 CALCULATION RESULTS
  *******************************************************************************
  * MOPAC:   VERSION 6.00 CALC'D. * VECTORS - FINAL EIGENVECTORS TO BE PRINTED
  * T= - A TIME OF 3600.0 SECONDS  REQUESTED
  * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS
  * FORCE - FORCE CALCULATION SPECIFIED
  * PM3 - THE PM3 HAMILTONIAN TO BE USED
  *******************************************************************************
  PM3 FORCE VECTORS COMPOUND: CH2Cl2 - Methylenchlorid
  ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL
  (ANGSTROMS) (DEGREES) (DEGREES) (I)
  NA:I NB:NA:I NC:NB:NA:I NA NB NC
  1 H 2 C 1.11300 * 1 3 H 1.11300 * 109.45500 * 2 1 4 Cl 1.81500 * 109.46800
  * -120.01400 * 2 1 3 5 Cl 1.81500 * 109.47800 *
  119.98200 * 2 1 3 
  CARTESIAN COORDINATES NO. ATOM X Y Z
  1 H .0000 .0000 .0000
  2 C 1.1130 .0000 .0000
  3 H 1.4837 1.0495 .0000
  4 Cl 1.7179 -.8560 -1.4818
  5 Cl 1.7182 -.8551 1.4821
  H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
  C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
  Cl: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989).
  RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 10
  -------------------------------------------------------------------------------
  FINAL HEAT OF FORMATION = -17.14245 KCAL
  TOTAL ENERGY = -782.95298 EV
  ELECTRONIC ENERGY = -1663.57386 EV
  CORE-CORE REPULSION = 880.62088 EV
  IONIZATION POTENTIAL = 10.58195
  NO. OF FILLED LEVELS = 10
  MOLECULAR WEIGHT = 84.933
  SCF CALCULATIONS = 11
  COMPUTATION TIME = .060 SECONDS
  ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL
  (ANGSTROMS) (DEGREES) (DEGREES) (I)
  NA:I NB:NA:I NC:NB:NA:I NA NB NC
  1 H 2 C 1.10244 * 1 3 H 1.10240 * 108.39523 * 2 1 4 Cl 1.75776 * 110.13210
  * -120.54229 * 2 1 3 5 Cl 1.75776 * 110.12938 * 120.54681 * 2 1 3
  INTERATOMIC DISTANCES H 1 C 2 H 3 Cl 4 Cl 5
  -------------------------------------------------------------------------------
  H 1 .000000 C 2 1.102437 .000000 H 3 1.788213 1.102404 .000000 Cl 4 2.374661
  1.757757 2.374592 .000000 Cl 5 2.374629 1.757762 2.374664 2.842724 .000000
  EIGENVECTORS in eV ROOT NO. 1 2 3 4 5 6 -57.02721 -53.69280 -26.13448
  -15.74793 -15.14112 -14.41217 S H 1 -.08560 .00000 -.36730 .44143 -.25810
  -.00003 S C 2 -.24749 .00001 -.73436 .00001 .10058 .00001 PX C 2 -.05221
  .00000 .07043 -.55847 .38134 .00004 PY C 2 .07239 -.00001 -.09766 -.40287 
  -.52861 .00000 PZ C 2 .00001 .14264 .00000 .00003 -.00002 .64203 S H 3 -.08560
  .00000 -.36731 -.44146 -.25804 .00003 S Cl 4 -.67479 -.69964 .19058 .00000
  -.06187 .07832 PX Cl 4 .01446 .00958 .08730 -.21153 -.02515 .25312 PY Cl 4
  -.02004 -.01328 -.12102 -.15261 .03487 -.35085 PZ Cl 4 -.04633 -.00606 -.17207
  .00000 .45853 -.31718 S Cl 5 -.67474 .69968 .19058 -.00001 -.06187 -.07832
  PX Cl 5 .01446 -.00958 .08729 -.21157 -.02512 -.25304 PY Cl 5 -.02005 .01328
  -.12103 -.15254 .03491 .35091 PZ Cl 5 .04633 -.00606 .17206 -.00007 -.45851
  -.31717 ROOT NO. 7 8 9 10 11 12 -11.02208 -11.01458 -10.66016 -10.58195 .52085
  1.20471 S H 1 .00014 -.11544 .00007 -.21355 -.14891 .00001 S C 2 .00000
  -.00140 .00000 .00000 .49632 .00002 PX C 2 -.00012 .10139 -.00006 .18065
  .25708 .00001 PY C 2 .00010 -.14057 -.00001 .13029 -.35642 .00000 PZ C 2
  .00000 .00002 .09332 .00004 -.00003 .74749 S H 3 .00007 -.11544 -.00002 .21354
  -.14891 -.00003 S Cl 4 .00000 -.00295 .00335 .00000 -.06198 .06582 PX Cl 4 
  .57391 -.37405 -.26910 -.53156 .14913 -.18559 PY Cl 4 .41323 .51973 .37337
  -.38328 -.20672 .25727 PZ Cl 4 .00026 -.24855 -.53258 -.00015 -.43507 .34008
  S Cl 5 .00000 -.00295 -.00335 .00000 -.06198 -.06582 PX Cl 5 -.57308 -.37500
  .26950 -.53163 .14910 .18557 PY Cl 5 -.41406 .51881 -.37337 -.38354 -.20676
  -.25732 PZ Cl 5 -.00026 .24836 -.53271 -.00015 .43505 .34008 ROOT NO. 13 14 
  3.09372 3.10398 S H 1 .51342 .50158 S C 2 -.00299 -.37817 PX C 2 .56232 .33137
  PY C 2 .39999 -.46875 PZ C 2 -.00001 .00000 S H 3 -.50542 .50964 S Cl 4 -.00021
  -.02629 PX Cl 4 -.03942 .01174 PY Cl 4 -.02864 -.01561 PZ Cl 4 -.00068 -.08366 
  S Cl 5 -.00021 -.02629 PX Cl 5 -.03943 .01174 PY Cl 5 -.02862 -.01562 PZ Cl 5 
  .00065 .08367
  NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE ATOM ELECTRON
  DENSITY 1 H .0747 .9253 2 C -.1061 4.1061 3 H .0747 .9253 4 Cl -.0217 7.0217 
  5 Cl -.0216 7.0216
  DIPOLE X Y Z TOTAL POINT-CHG. -.397 .550 .000 .678
  HYBRID -.401 .556 .000 .685 SUM -.797 1.106 .000 1.363
  CARTESIAN COORDINATES NO. ATOM X Y Z 1 H .0000 .0000 .0000 2 C 1.1024 .0000
  .0000 3 H 1.4503 1.0461 .0000 4 Cl 1.7074 -.8387 -1.4214 5 Cl 1.7074 -.8388
  1.4213
  ATOMIC ORBITAL ELECTRON POPULATIONS .92529 1.22130 1.01580 .98649 .88251
  .92529 1.98227 1.88325 1.78003 1.37612 1.98227 1.88328 1.77995 1.37614
  PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A = .980198 B = .116371 C = .106132
  PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 28.558139
  B = 240.545537 C = 263.751844
  ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 1 -1.5985
  .6878 .0000 2 6 -.4961 .6878 .0000 3 1 -.1482 1.7339 .0000 4 17 .1089 -.1509
  -1.4214 5 17 .1088 -.1510 1.4214
  FORCE MATRIX IN MILLIDYNES/ANGSTROM H 1 C 2 H 3 Cl 4 Cl 5
  -------------------------------------------------------------------------------
  H 1 2.640797 C 2 2.314980 4.901787 H 3 .248325 2.315499 2.641191 Cl 4 .270682
  .902683 .270690 1.511125 Cl 5 .270689 .902632 .270653 .371829 1.511025
  HEAT OF FORMATION = -17.142451 KCALS/MOLE
  ZERO POINT ENERGY 17.441 KILOCALORIES PER MOLE
  THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES
  THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z,
  RESPECTIVELY NORMAL COORDINATE ANALYSIS MASS-WEIGHTED COORDINATE ANALYSIS ROOT
  NO. 1 2 3 4 5 6 273.38369 663.57856 669.50859 887.03776 1090.29621 1217.06851
  1 .05683 -.00016 -.11666 .10116 .00000 .00001
  2 -.07987 .00017 .13385 -.58814 -.00004 -.00015
  3 -.00001 -.15160 .00027 .00013 -.70299 -.67175
  4 .19918 -.00065 -.46731 .41781 .00002 .00002
  5 -.27616 .00105 .64799 .30122 .00006 .00007
  6 -.00001 -.84737 .00131 .00007 -.00003 .29354
  7 .05786 -.00019 -.09031 -.52622 -.00004 .00006
  8 -.07915 .00027 .15300 .28160 .00002 .00001 
  9 .00001 -.15153 .00021 .00002 .70334 -.67140 
  10 -.06762 -.12240 .15365 -.08574 -.06047 -.04192 
  11 .09381 .16966 -.21301 -.06184 -.04367 .05806 
  12 -.64734 .27173 -.28416 -.00001 -.00003 .02781 
  13 -.06765 .12284 .15325 -.08578 .06047 .04190 
  14 .09375 -.17034 -.21252 -.06180 .04364 -.05808 
  15 .64734 .27259 .28331 -.00005 -.00001 .02780
  ROOT NO. 7 8 9 10 11 12 1353.49421 3033.54619 3077.02603 -.00607 .00076 .00170
  1 .01085 -.67600 .69010 .10894 .00000 .00000
  2 .68354 .01559 .02657 .00000 .10894 .00000
  3 -.00011 .00000 .00000 .00000 .00000 -.10894 
  4 .14783 .24502 -.11700 .37606 .00000 .00000 
  5 -.20500 .17601 .16373 .00000 .37606 .00000 
  6 .00006 .00000 .00000 .00000 .00000 -.37606
  7 -.65198 -.19708 -.24416 .10894 .00000 .00000
  8 .20535 -.64258 -.65023 .00000 .10894 .00000
  9 -.00010 -.00001 -.00001 .00000 .00000 -.10894 
  10 .01102 .00230 -.00354 .64608 .00000 .00000 
  11 -.01527 .00163 .00493 .00000 .64608 .00000 
  12 -.02028 -.00002 .00565 .00000 .00000 -.64608 
  13 .01103 .00230 -.00354 .64608 .00000 .00000 
  14 -.01528 .00163 .00493 .00000 .64608 .00000 
  15 .02028 .00001 -.00565 .00000 .00000 -.64608
  ROOT NO. 13 14 15 -5.10128 -14.75345 -44.68544
  1 -.16651 .00000 .00000 2 -.38698 .00000 -.00001 3 -.00002 .07458 .11893
  4 -.57479 .00000 -.00001 5 -.41458 .00000 -.00001 6 -.00003 .00000 .23320
  7 -.41974 .00000 -.00001 8 -.03588 .00000 .00000 9 -.00001 -.07458 .11893
  10 .21671 -.57029 -.39283 11 .15630 -.41134 .54463 12 .00001 -.00003 -.08791
  13 .21670 .57030 .39283 14 .15630 .41134 -.54462 15 .00001 .00003 -.08793
Seite 5 von 6