GENERAL INFO
Title:
TSF3ciso
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87610
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C9H17AuN2O2P
Calculation type:
Geometry optimization TS
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:
-1090.05272985
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4148
-3.8401
-6.5883
7.9989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.7236
-103.5320
-85.2446
5.9460
-1.2766
-14.6023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1090.05272985
Eh
Zero-point correction
0.256397
Eh
Thermal correction to Energy
0.274791
Eh
Thermal correction to Enthalpy
0.275735
Eh
Thermal correction to Gibbs Free Energy
0.208139
Eh
Sum of electronic and zero-point Energies
-1089.796333
Eh
Sum of electronic and thermal Energies
-1089.777939
Eh
Sum of electronic and thermal Enthalpies
-1089.776995
Eh
Sum of electronic and thermal Free Energies
-1089.844591
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-354.4441
24.7242
35.5477
38.1296
84.0549
95.1642
115.7606
152.1962
163.7791
165.6043
173.9932
184.0932
192.7204
201.1592
211.7205
218.7271
247.5565
252.4926
278.7328
300.6476
318.8834
345.2045
381.1844
450.9353
483.7038
543.5048
600.5801
626.6761
668.5195
677.0833
742.0914
743.7844
758.2919
776.7352
822.8830
831.0008
853.5122
885.8104
886.7700
888.5658
914.6961
974.8696
988.0116
991.5796
994.3460
998.9389
1007.3366
1065.6179
1102.1832
1152.2704
1167.2252
1193.0289
1208.9497
1222.6262
1294.6172
1333.6703
1354.0714
1354.1812
1375.8346
1381.4263
1452.1493
1469.9409
1475.3988
1477.3772
1477.7357
1482.3589
1485.5484
1490.3743
1497.2825
1497.8785
1510.1830
1613.9322
1914.5441
2944.1435
3063.1192
3064.6011
3065.6843
3085.4965
3120.5180
3139.8088
3144.7775
3150.4031
3151.1211
3152.6902
3159.0946
3159.5127
3162.3317
3203.3842
3217.0163
3218.7229
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4148
-3.8401
-6.5883
7.9989
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-93.7235
-103.5320
-85.2447
5.9460
-1.2766
-14.6023
Report data
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