GENERAL INFO
Title:
TSE3b-chair
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/87640
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
García-Padilla, Eduardo
Formula:
C10H18AuNO2P
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:
-1074.10903538
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2945
0.1870
5.3217
5.7983
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.2497
-101.2984
-25.8894
-4.0054
-8.7003
-0.9296
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1074.10903538
Eh
Zero-point correction
0.271462
Eh
Thermal correction to Energy
0.289350
Eh
Thermal correction to Enthalpy
0.290294
Eh
Thermal correction to Gibbs Free Energy
0.223792
Eh
Sum of electronic and zero-point Energies
-1073.837573
Eh
Sum of electronic and thermal Energies
-1073.819686
Eh
Sum of electronic and thermal Enthalpies
-1073.818741
Eh
Sum of electronic and thermal Free Energies
-1073.885243
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-343.1817
23.3924
34.7177
38.3427
83.5687
102.1226
145.0471
152.4753
155.7093
162.2451
184.6038
187.6047
196.5648
207.0950
219.3054
243.8136
256.1115
293.4829
309.5514
321.0226
349.8112
372.9433
449.3394
506.3727
520.2184
568.1648
599.4096
632.6084
667.0478
703.0219
742.2472
743.3897
747.7150
809.6375
822.2267
845.4403
885.3238
886.8069
889.5596
909.7546
951.8908
963.9464
986.7990
991.9371
1004.6445
1032.3009
1066.1055
1112.1768
1123.5798
1130.0049
1152.6635
1161.3217
1180.2974
1227.3558
1242.9825
1316.0721
1328.4620
1347.4587
1353.5144
1353.9273
1374.4128
1398.7671
1459.8637
1476.2264
1476.7396
1478.8585
1485.8295
1490.0650
1497.0346
1500.9845
1503.7859
1530.7459
1538.0925
1564.0988
1912.5677
3057.9848
3061.8084
3062.6380
3063.4803
3070.4708
3100.0491
3146.3205
3148.7709
3149.2079
3150.3451
3155.2680
3155.8608
3157.0353
3158.3836
3186.2231
3198.1105
3203.8638
3249.0436
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.2945
0.1870
5.3217
5.7983
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.2497
-101.2984
-25.8893
-4.0054
-8.7003
-0.9296
Report data
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