GENERAL INFO
Title:
/Butanone TS_Peroxo_Break
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28442
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
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.361658508
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4349
5.1647
1.1114
14.4362
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-41.8952
-83.4127
-89.1187
-3.4084
-4.1849
3.9862
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.361658508
Eh
Zero-point correction
0.234743
Eh
Thermal correction to Energy
0.249845
Eh
Thermal correction to Enthalpy
0.250790
Eh
Thermal correction to Gibbs Free Energy
0.190381
Eh
Sum of electronic and zero-point Energies
-670.126915
Eh
Sum of electronic and thermal Energies
-670.111813
Eh
Sum of electronic and thermal Enthalpies
-670.110869
Eh
Sum of electronic and thermal Free Energies
-670.171277
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-946.8027
28.1713
38.3126
41.1033
59.0952
80.1373
100.6572
121.8778
161.7613
219.4739
232.9659
261.2125
306.6544
320.9982
342.8352
361.5621
403.6838
416.9029
426.1166
464.0475
486.1578
549.6191
589.8239
661.8108
711.1099
742.0278
773.1214
782.6594
832.7387
912.0441
912.7194
927.4647
936.2512
974.0288
988.7366
1032.8752
1050.1773
1052.6425
1053.0967
1056.9829
1075.1444
1098.7842
1103.2064
1179.2977
1208.3028
1225.7185
1240.5795
1262.0689
1273.1492
1305.6764
1322.2455
1371.0960
1396.2024
1397.1309
1408.5534
1458.7337
1469.0271
1479.2067
1484.9624
1486.5667
1492.3314
1507.6361
1534.4583
1610.9272
1695.0753
1702.7158
1804.5853
3037.5227
3037.8963
3045.3795
3113.5112
3115.5035
3121.3698
3126.1300
3130.4608
3131.7136
3221.4379
3229.9185
3233.0939
3242.5508
3246.9391
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.4349
5.1647
1.1114
14.4362
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-41.8952
-83.4127
-89.1187
-3.4084
-4.1849
3.9862
Report data
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