GENERAL INFO
Title:
F4
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/88143
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C9H17AuN2O2P
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP - Grimme-D3
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
UFF
Solvent
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1090.09399198
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9269
-3.6091
-5.5959
10.3525
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5462
-103.5876
-43.6144
-0.6803
-30.8147
-17.5399
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1090.09399198
Eh
Zero-point correction
0.256224
Eh
Thermal correction to Energy
0.275643
Eh
Thermal correction to Enthalpy
0.276587
Eh
Thermal correction to Gibbs Free Energy
0.205825
Eh
Sum of electronic and zero-point Energies
-1089.837768
Eh
Sum of electronic and thermal Energies
-1089.818349
Eh
Sum of electronic and thermal Enthalpies
-1089.817405
Eh
Sum of electronic and thermal Free Energies
-1089.888167
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9034
35.7192
41.1133
46.8149
54.1378
103.2611
137.1851
142.4842
166.3488
170.0173
172.7183
178.5208
188.8589
199.7045
206.0505
206.7555
243.4159
257.2278
263.4388
294.4920
333.7865
337.2866
342.4485
388.8449
450.2838
566.3774
584.0539
629.7988
648.8898
666.7646
671.6007
745.2129
746.9170
768.1985
812.1724
824.8687
871.0260
885.0141
888.1271
944.7766
970.5957
986.0486
991.1304
993.7093
994.7662
1041.3218
1102.0917
1120.7946
1137.1992
1154.4108
1177.8168
1241.6465
1255.7716
1297.9148
1316.8986
1352.4609
1354.3058
1372.1132
1381.4719
1385.9046
1413.0296
1427.1422
1442.5853
1469.4175
1476.5417
1476.9413
1479.8885
1483.2245
1491.2621
1495.5762
1496.1920
1643.2219
1863.9786
2904.7472
2952.5894
3065.2262
3065.6923
3067.1156
3092.7818
3100.9103
3152.2717
3153.2697
3153.6382
3153.6721
3161.4597
3161.8376
3164.3652
3181.2227
3186.4631
3227.1422
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-7.9268
-3.6091
-5.5959
10.3525
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-118.5462
-103.5876
-43.6144
-0.6803
-30.8146
-17.5399
Report data
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