GENERAL INFO
Title:
/Mechanism_Details/Pyridine_Based TS_H_to_Py
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28105
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Garay Ruiz, Diego
Formula:
C10H15NO3
Calculation type:
Geometry optimization TS
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Chloroform
Eps= 4.711300
Eps(inf)= 2.090627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.518612373
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.4594
-8.8245
0.5672
16.1043
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.5258
-91.2643
-85.5066
-11.2947
-0.8348
3.1471
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.518612373
Eh
Zero-point correction
0.242861
Eh
Thermal correction to Energy
0.256885
Eh
Thermal correction to Enthalpy
0.257829
Eh
Thermal correction to Gibbs Free Energy
0.199708
Eh
Sum of electronic and zero-point Energies
-670.275752
Eh
Sum of electronic and thermal Energies
-670.261728
Eh
Sum of electronic and thermal Enthalpies
-670.260783
Eh
Sum of electronic and thermal Free Energies
-670.318905
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-63.7815
14.9316
26.2379
70.5246
75.4149
102.1904
126.0352
168.5528
214.0739
227.8491
284.7223
301.2732
326.9521
358.6471
366.9795
409.7005
412.8289
431.8370
474.5361
570.6126
629.5685
655.5587
700.8718
736.2689
774.3594
793.1158
817.8590
859.5684
904.0786
933.9282
937.9860
965.0088
967.9428
999.2787
1032.1956
1041.2161
1051.5228
1053.1644
1058.1740
1063.4054
1070.8965
1093.8614
1097.0969
1180.6191
1214.2343
1225.5772
1272.8066
1274.9761
1284.0320
1348.0084
1371.5585
1395.6594
1398.5541
1401.4030
1416.4512
1463.5936
1480.3105
1487.1762
1488.3458
1501.5291
1521.5172
1527.6657
1570.7322
1681.3047
1706.7154
1831.0327
3040.2979
3047.9912
3053.5217
3116.4664
3118.8841
3120.3322
3128.9147
3154.9883
3167.5385
3170.4720
3225.7552
3245.1612
3248.8339
3257.1976
3262.5464
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-13.4594
-8.8245
0.5672
16.1043
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-58.5258
-91.2643
-85.5066
-11.2947
-0.8348
3.1471
Report data
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