GENERAL INFO
Title:
/Benzene TS_Decomp
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28461
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
Benzene
Eps= 2.270600
Eps(inf)= 2.253301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.506865806
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4772
-6.6825
1.3701
11.6769
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.1386
-90.6670
-83.6603
-9.1396
0.6299
7.1390
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.506865806
Eh
Zero-point correction
0.237887
Eh
Thermal correction to Energy
0.252487
Eh
Thermal correction to Enthalpy
0.253432
Eh
Thermal correction to Gibbs Free Energy
0.194885
Eh
Sum of electronic and zero-point Energies
-670.268979
Eh
Sum of electronic and thermal Energies
-670.254378
Eh
Sum of electronic and thermal Enthalpies
-670.253434
Eh
Sum of electronic and thermal Free Energies
-670.311980
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-811.1497
21.3290
39.8870
61.5941
73.4113
113.9662
127.4390
153.8201
181.4845
225.4363
249.6023
259.6799
298.4867
326.6813
364.1720
371.7221
405.6449
425.0419
429.1316
470.8501
522.5992
604.1124
665.9579
713.7482
720.1629
761.0333
779.0281
783.0514
803.4842
911.9038
934.6902
937.5876
958.8609
973.0159
990.1468
1032.2448
1051.4224
1056.1749
1059.4971
1063.8370
1094.7052
1102.9358
1142.8737
1180.6105
1229.3295
1242.5409
1276.7952
1279.6883
1312.5369
1358.2780
1380.1983
1388.3871
1401.3867
1407.7423
1427.0225
1467.0769
1482.8992
1489.0921
1490.9110
1497.4599
1509.9279
1525.9547
1539.2468
1636.8945
1701.2220
1739.7966
2025.1275
3042.8399
3049.8141
3056.1025
3119.0597
3121.4717
3123.3649
3130.3963
3168.4931
3176.7980
3216.5857
3230.0926
3235.3932
3246.3166
3250.9234
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-9.4772
-6.6825
1.3701
11.6769
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-68.1387
-90.6670
-83.6603
-9.1396
0.6299
7.1390
Report data
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