GENERAL INFO
Title:
Int2c
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5418
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 11 H 14 Br 1 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:
-917.337814627
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3192
-2.6780
3.4557
6.1456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.5670
-102.0922
-79.3982
8.3797
-11.4437
-12.0267
JOB
|
Energies
Energy
Value
Units
SCF Done:
-917.337814627
Eh
Zero-point correction
0.214644
Eh
Thermal correction to Energy
0.232572
Eh
Thermal correction to Enthalpy
0.233517
Eh
Thermal correction to Gibbs Free Energy
0.165152
Eh
Sum of electronic and zero-point Energies
-917.123171
Eh
Sum of electronic and thermal Energies
-917.105242
Eh
Sum of electronic and thermal Enthalpies
-917.104298
Eh
Sum of electronic and thermal Free Energies
-917.172662
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1421
24.9659
47.5109
56.1336
68.9877
99.4470
125.8643
145.8036
161.5721
178.4626
186.3355
212.3217
234.7141
242.7847
247.3602
255.4119
266.4725
304.5168
311.9038
350.7145
385.1488
454.6242
488.5246
551.9028
556.7273
638.4918
659.1435
702.9284
703.2705
719.3780
764.3862
780.5982
783.3206
786.9734
804.8517
868.3252
870.2365
872.7865
959.7173
965.0693
971.5422
973.4373
1006.8658
1036.8948
1067.5962
1138.8902
1165.7270
1228.1787
1271.4444
1320.3355
1323.6909
1336.4474
1352.8429
1417.1125
1425.1212
1429.0654
1431.2604
1434.8948
1443.6315
1459.7229
1493.1768
1618.7318
1646.4063
2105.0265
3043.4259
3046.5194
3048.5042
3144.7308
3147.5592
3149.0350
3157.0431
3159.6478
3162.3034
3199.5021
3205.7434
3214.5742
3219.4386
3365.7140
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3192
-2.6780
3.4557
6.1456
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.5670
-102.0922
-79.3982
8.3797
-11.4437
-12.0267
Report data
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