GENERAL INFO
Title:
Int6b
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5513
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:
-1253.47086391
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0357
-3.3045
2.7377
4.7496
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3949
-133.1041
-127.8166
3.3618
9.4723
1.4822
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.47086391
Eh
Zero-point correction
0.388930
Eh
Thermal correction to Energy
0.413783
Eh
Thermal correction to Enthalpy
0.414727
Eh
Thermal correction to Gibbs Free Energy
0.332414
Eh
Sum of electronic and zero-point Energies
-1253.081934
Eh
Sum of electronic and thermal Energies
-1253.057081
Eh
Sum of electronic and thermal Enthalpies
-1253.056137
Eh
Sum of electronic and thermal Free Energies
-1253.138450
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.1479
43.4461
46.4820
51.9008
54.9297
58.2054
69.8226
75.5162
94.1234
122.0193
130.6679
150.3739
158.3374
166.8438
178.5235
183.7489
201.1142
211.7904
232.4428
239.4161
248.5754
253.5631
262.5930
297.6023
328.3873
331.1502
350.5107
389.3647
412.5916
415.4562
416.6381
459.2248
501.3428
521.3657
537.4027
603.6091
612.5309
624.8014
626.1075
672.2128
701.7298
709.5613
712.3473
718.9603
771.4030
774.3385
775.7992
779.1626
799.5320
809.3064
850.4986
853.3258
853.7138
867.4911
875.1726
929.4086
933.0141
961.4716
965.4954
968.7735
969.0474
970.8399
982.7527
995.0733
1000.6724
1001.4301
1005.0188
1008.1374
1033.9269
1051.5567
1056.7503
1076.0162
1101.2014
1105.3231
1128.0301
1158.2709
1160.5501
1181.0206
1184.4328
1198.8309
1269.7424
1293.5884
1312.2202
1313.1988
1318.3372
1318.8312
1324.4095
1336.4447
1353.2465
1361.9326
1363.9491
1401.7470
1421.1535
1424.5941
1426.9562
1432.0343
1436.5003
1442.4701
1443.3055
1468.1825
1473.5766
1476.4779
1509.9450
1526.4826
1530.9060
1634.9447
1639.5032
1664.7400
1669.4930
1705.9018
2708.0531
3038.5322
3044.0575
3046.2757
3049.6654
3089.9200
3103.5636
3114.4807
3143.4916
3146.0418
3147.6311
3148.6825
3154.9651
3156.2007
3163.8615
3164.9602
3172.2738
3173.7183
3179.0879
3180.4127
3184.3077
3190.5191
3192.1417
3199.6950
3201.8292
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.0357
-3.3045
2.7377
4.7496
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.3948
-133.1041
-127.8165
3.3617
9.4723
1.4822
Report data
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