GENERAL INFO
Title:
/p_Xylene TS_Py_Addition
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28237
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
p-Xylene
Eps= 2.270500
Eps(inf)= 2.237418
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.484833542
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5403
2.1367
3.4132
6.0688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4325
-81.9520
-77.2661
-4.8227
2.1012
-7.1552
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.484833542
Eh
Zero-point correction
0.243623
Eh
Thermal correction to Energy
0.257470
Eh
Thermal correction to Enthalpy
0.258414
Eh
Thermal correction to Gibbs Free Energy
0.202474
Eh
Sum of electronic and zero-point Energies
-670.241211
Eh
Sum of electronic and thermal Energies
-670.227364
Eh
Sum of electronic and thermal Enthalpies
-670.226420
Eh
Sum of electronic and thermal Free Energies
-670.282360
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-228.7490
35.2461
39.7351
86.1899
102.1748
117.4034
142.3518
205.6527
226.3151
233.9052
267.2390
288.8562
317.1268
365.5923
376.8491
395.8949
420.7443
447.9166
474.1004
578.5700
611.2486
631.2450
677.6510
697.6322
754.4976
765.5675
792.8613
832.1044
850.7476
901.5741
935.8635
938.1075
970.6533
971.1459
979.4326
1021.3760
1042.6275
1054.7034
1056.0954
1060.6235
1075.1061
1093.0663
1141.1231
1192.1610
1215.2711
1223.1443
1274.8296
1283.7156
1295.7635
1346.4444
1388.3476
1399.4617
1406.3558
1424.1244
1427.6089
1469.9846
1487.0425
1492.3282
1497.3863
1503.5236
1509.1400
1525.8641
1574.6368
1648.9776
1718.3531
1779.7766
3050.8360
3053.2756
3059.2319
3122.2587
3124.0096
3133.9139
3136.3373
3169.3934
3174.2944
3206.5306
3232.5172
3246.1948
3248.9806
3263.2938
3655.8964
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5403
2.1368
3.4132
6.0688
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4325
-81.9520
-77.2661
-4.8228
2.1012
-7.1552
Report data
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