GENERAL INFO
Title:
Int7a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5527
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.52843621
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5585
9.8198
13.6546
17.7137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5129
-103.9470
-92.5523
0.1888
-13.6378
33.3286
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.52843621
Eh
Zero-point correction
0.392078
Eh
Thermal correction to Energy
0.416236
Eh
Thermal correction to Enthalpy
0.417181
Eh
Thermal correction to Gibbs Free Energy
0.335304
Eh
Sum of electronic and zero-point Energies
-1253.136358
Eh
Sum of electronic and thermal Energies
-1253.112200
Eh
Sum of electronic and thermal Enthalpies
-1253.111256
Eh
Sum of electronic and thermal Free Energies
-1253.193133
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3645
26.5066
30.6351
37.4841
43.3481
52.4577
66.4252
87.8429
100.8661
120.1188
132.1712
147.2962
152.7116
177.6402
189.8977
224.4675
232.0498
239.5037
253.5718
259.9692
267.5514
272.9044
296.4754
319.7367
345.0991
360.6763
385.2174
408.8497
411.0795
420.0132
443.4243
512.2621
519.5716
541.1023
569.3579
622.3653
628.2404
666.3818
695.1818
699.1277
714.6685
720.4390
762.8201
774.0596
776.8965
777.5383
809.3257
826.8317
849.5220
851.3381
860.4531
861.7958
869.2669
907.1886
915.2601
927.8543
933.2458
965.1870
969.5661
974.4596
975.4595
976.8733
976.9413
1000.3240
1001.1880
1005.2952
1006.7512
1035.3311
1051.5643
1057.0586
1076.0381
1093.3669
1099.9806
1125.7393
1153.5789
1159.3310
1161.7801
1170.5804
1179.5874
1199.0018
1204.0710
1272.5145
1286.8304
1315.8068
1318.9289
1324.2075
1331.5991
1337.1540
1340.9927
1362.0208
1369.6975
1398.5841
1419.0228
1427.0963
1429.7388
1431.3605
1434.2706
1440.3506
1448.2010
1461.4627
1468.7407
1476.3998
1477.6357
1512.6214
1532.5325
1590.6578
1642.0554
1646.0538
1663.9299
1668.6297
3014.7874
3041.6890
3045.4098
3046.9373
3062.6697
3094.9975
3115.1539
3125.2581
3143.7006
3145.8745
3146.6357
3151.9710
3159.9443
3162.3100
3165.6973
3173.8485
3175.8971
3177.4527
3186.8212
3187.5982
3194.0513
3195.2489
3202.7081
3205.9880
3210.9735
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.5585
9.8198
13.6546
17.7137
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-116.5129
-103.9470
-92.5523
0.1888
-13.6379
33.3286
Report data
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