GENERAL INFO
Title:
/Benzene TS_Peroxo_Break
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28462
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:
-670.348512272
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.5705
4.2247
1.3117
14.2733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.7991
-83.6052
-89.1475
-1.7149
-4.0066
2.3784
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.348512272
Eh
Zero-point correction
0.234643
Eh
Thermal correction to Energy
0.249964
Eh
Thermal correction to Enthalpy
0.250908
Eh
Thermal correction to Gibbs Free Energy
0.189044
Eh
Sum of electronic and zero-point Energies
-670.113869
Eh
Sum of electronic and thermal Energies
-670.098548
Eh
Sum of electronic and thermal Enthalpies
-670.097604
Eh
Sum of electronic and thermal Free Energies
-670.159468
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-964.0511
22.6527
26.7390
33.5856
44.4296
72.1633
83.6886
120.2817
183.5239
196.1859
223.3648
240.8721
293.8393
316.6552
339.2957
358.3149
400.7281
414.7681
422.6793
461.9647
487.1381
560.6605
599.9742
662.4473
700.8097
712.5914
764.7292
778.8187
823.4523
913.0114
914.2535
925.1388
947.3655
969.4874
988.4138
1031.7174
1048.7699
1050.6119
1052.4268
1054.5296
1090.3845
1102.0322
1108.2565
1185.6200
1231.5955
1238.5141
1252.4035
1258.7325
1260.3756
1272.1747
1323.2826
1372.8811
1394.5908
1395.7933
1413.9836
1458.4876
1471.4071
1484.2282
1491.5779
1495.6398
1500.1909
1519.9489
1536.7053
1598.9932
1695.1415
1696.6099
1884.2952
3034.6955
3037.6677
3044.9846
3109.8009
3112.9738
3120.2803
3126.3872
3131.0376
3134.5425
3219.1547
3225.2117
3231.6120
3244.1828
3247.8665
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
13.5705
4.2248
1.3117
14.2733
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.7991
-83.6052
-89.1475
-1.7149
-4.0066
2.3784
Report data
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