GENERAL INFO
Title:
Int3a
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5519
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:
-1253.49738032
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0400
6.6523
-5.5684
9.5698
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.0540
-103.4572
-134.5271
-16.5183
-8.5807
2.8309
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.49738032
Eh
Zero-point correction
0.391434
Eh
Thermal correction to Energy
0.415887
Eh
Thermal correction to Enthalpy
0.416832
Eh
Thermal correction to Gibbs Free Energy
0.333925
Eh
Sum of electronic and zero-point Energies
-1253.105947
Eh
Sum of electronic and thermal Energies
-1253.081493
Eh
Sum of electronic and thermal Enthalpies
-1253.080549
Eh
Sum of electronic and thermal Free Energies
-1253.163456
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.2923
25.4069
31.5022
40.6068
44.0476
50.3350
65.9601
75.5847
96.0732
114.1883
142.8113
155.8068
173.6892
183.5389
184.2176
186.4461
218.9933
232.4794
234.5857
247.9552
253.2926
254.4033
296.3129
302.2690
343.1953
345.0900
368.7330
403.7368
412.4751
441.9558
477.3100
492.5295
507.5601
549.3715
580.2218
614.3153
616.6574
632.1433
681.2953
694.9739
697.9991
708.1857
728.6578
768.1180
770.7050
774.1814
777.7796
800.2005
846.0940
847.0547
851.7930
857.3179
863.9714
873.8257
922.9217
933.5758
944.6715
963.4584
966.1582
972.3911
974.5799
981.0063
988.5485
1001.5741
1002.9482
1004.4837
1011.7162
1016.2841
1046.8074
1050.1049
1052.1749
1078.0057
1093.9824
1107.0589
1108.1185
1131.6310
1141.1411
1162.8227
1170.8072
1181.4885
1211.4093
1291.4691
1316.6668
1319.8293
1321.4148
1325.7853
1336.7408
1341.6468
1362.4177
1368.9242
1385.7647
1418.3612
1421.7341
1425.2422
1429.9515
1432.7456
1435.3588
1443.3072
1446.6316
1455.6865
1469.0618
1471.2211
1476.7859
1490.3542
1518.2868
1528.1794
1622.4927
1641.3650
1651.1072
1662.8126
3041.2378
3044.0592
3045.3152
3046.7148
3121.0725
3141.7428
3143.0733
3144.6991
3150.2984
3150.8366
3151.9020
3152.9992
3154.5477
3159.6898
3174.2793
3179.0726
3183.2165
3189.2301
3190.0839
3196.5177
3200.2889
3205.0596
3206.2414
3214.4870
3249.4604
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0400
6.6522
-5.5684
9.5698
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.0539
-103.4572
-134.5271
-16.5183
-8.5807
2.8309
Report data
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