GENERAL INFO
Title:
/CarbonTetraChloride TS_Py_Addition
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28426
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
CarbonTetraChloride
Eps= 2.228000
Eps(inf)= 2.131892
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.485773689
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5636
2.1305
3.3958
6.0742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4398
-81.9364
-77.2908
-4.8186
2.0619
-7.1590
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.485773689
Eh
Zero-point correction
0.243595
Eh
Thermal correction to Energy
0.257438
Eh
Thermal correction to Enthalpy
0.258382
Eh
Thermal correction to Gibbs Free Energy
0.202485
Eh
Sum of electronic and zero-point Energies
-670.242179
Eh
Sum of electronic and thermal Energies
-670.228336
Eh
Sum of electronic and thermal Enthalpies
-670.227392
Eh
Sum of electronic and thermal Free Energies
-670.283289
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-224.5864
34.6427
41.1269
88.2934
104.0224
117.3705
142.5263
204.9721
226.2065
233.8884
265.9196
287.9041
317.1143
365.1027
376.8398
395.7628
420.7599
447.6184
473.7639
578.6346
611.5373
631.4293
677.7078
697.7386
754.2535
765.6157
792.5236
831.8586
850.4878
901.4698
935.5840
937.6264
970.3627
970.9091
979.2953
1020.9880
1042.6715
1054.4206
1055.9677
1060.4778
1075.1576
1092.8891
1139.8598
1191.9400
1215.1630
1222.9775
1274.6091
1283.5807
1295.3663
1346.2773
1388.3111
1398.8692
1405.7930
1423.9125
1427.3253
1469.7279
1487.1238
1492.0790
1497.1239
1503.3999
1508.9880
1525.7830
1574.5122
1648.8074
1718.0520
1779.6907
3050.4926
3052.8751
3058.8367
3122.0645
3123.7597
3133.7044
3136.2199
3168.4143
3174.0949
3205.9743
3232.1540
3246.0245
3249.4888
3263.2293
3655.5909
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.5636
2.1305
3.3958
6.0742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.4398
-81.9364
-77.2908
-4.8186
2.0618
-7.1590
Report data
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