GENERAL INFO
Title:
/PaperStructures/TS TS2W
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/23393
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Pérez-Soto, Raúl
Formula:
C11H19NO2
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:
0 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:
-636.067008258
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6752
5.3960
6.8521
9.4644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5016
-76.8631
-106.7772
-31.1371
-45.8817
3.1793
JOB
|
Energies
Energy
Value
Units
SCF Done:
-636.067008258
Eh
Zero-point correction
0.281125
Eh
Thermal correction to Energy
0.297901
Eh
Thermal correction to Enthalpy
0.298845
Eh
Thermal correction to Gibbs Free Energy
0.235202
Eh
Sum of electronic and zero-point Energies
-635.785883
Eh
Sum of electronic and thermal Energies
-635.769108
Eh
Sum of electronic and thermal Enthalpies
-635.768163
Eh
Sum of electronic and thermal Free Energies
-635.831806
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-716.8519
34.8652
37.8248
41.7371
64.3871
69.0635
74.5200
105.9381
137.6271
148.8154
164.4317
196.9032
214.4111
275.0743
313.8264
331.3472
360.4710
370.6973
390.5982
411.2610
443.2778
495.7342
503.7016
539.5063
624.3468
632.1110
635.5115
701.9312
713.0521
753.4865
786.7640
800.3193
811.9152
857.8077
860.2367
890.4592
944.2667
958.6310
992.4570
1001.7519
1018.0374
1026.7135
1029.9694
1050.2896
1095.7577
1112.2467
1118.7278
1135.2964
1169.8223
1189.4879
1209.4176
1252.5221
1259.6940
1288.6147
1318.2675
1337.6203
1366.5812
1382.2577
1386.9115
1400.4902
1407.2078
1416.3571
1450.6908
1473.4435
1476.0995
1478.5758
1490.8290
1493.2361
1502.7512
1506.9535
1534.3911
1621.0450
1642.5952
1701.8777
1712.5074
3007.8784
3013.1206
3021.4353
3041.1437
3044.6462
3059.0164
3070.1451
3075.5827
3106.2118
3107.5136
3172.4823
3178.0528
3185.3115
3193.9017
3200.7781
3536.5828
3816.5111
3821.0187
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.6752
5.3960
6.8521
9.4644
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.5016
-76.8632
-106.7772
-31.1371
-45.8816
3.1793
Report data
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