GENERAL INFO
Title:
/Isopropylbenzene TS_Peroxo_Break
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28312
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
IsoPropylBenzene
Eps= 2.371200
Eps(inf)= 2.224572
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.348069133
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.5747
4.2058
1.2697
14.2679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.6204
-83.4447
-89.2587
-1.8152
-4.0929
2.8047
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.348069133
Eh
Zero-point correction
0.234456
Eh
Thermal correction to Energy
0.249913
Eh
Thermal correction to Enthalpy
0.250857
Eh
Thermal correction to Gibbs Free Energy
0.187703
Eh
Sum of electronic and zero-point Energies
-670.113613
Eh
Sum of electronic and thermal Energies
-670.098156
Eh
Sum of electronic and thermal Enthalpies
-670.097212
Eh
Sum of electronic and thermal Free Energies
-670.160366
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-967.7181
15.4291
22.7710
25.4102
38.4697
55.3301
84.4654
114.8572
179.9279
194.4697
215.7918
234.5726
285.1384
315.2303
339.5814
358.2919
401.1421
415.5436
423.6275
462.4518
487.6991
560.6984
599.4028
662.2831
703.9205
713.1214
765.2867
780.0009
823.3121
913.6167
913.9266
925.3888
945.7617
969.1455
988.4860
1032.2309
1048.5826
1050.2955
1053.2371
1054.6140
1089.7630
1102.0109
1107.6004
1185.3364
1231.3110
1237.7068
1250.3122
1258.5854
1264.2903
1271.4477
1323.3744
1372.8769
1394.0679
1396.0187
1414.2691
1457.7710
1468.1164
1481.3146
1490.6249
1494.4938
1499.3754
1518.8426
1536.4035
1598.9253
1695.0021
1696.6559
1880.5690
3035.5000
3038.1827
3045.4820
3110.7011
3113.6979
3120.6874
3126.9489
3131.4156
3135.0350
3219.2027
3225.9170
3231.0742
3242.8896
3247.0522
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.5747
4.2058
1.2697
14.2679
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.6204
-83.4447
-89.2587
-1.8153
-4.0930
2.8047
Report data
This HTML file