GENERAL INFO
Title:
/Butanone TS_Py_Addition
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/28436
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
Butanone
Eps= 18.246000
Eps(inf)= 1.901089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.495339193
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5055
2.1782
4.5617
6.1516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.7080
-81.2676
-78.2111
-5.7643
2.6584
-7.9147
JOB
|
Energies
Energy
Value
Units
SCF Done:
-670.495339193
Eh
Zero-point correction
0.243374
Eh
Thermal correction to Energy
0.257097
Eh
Thermal correction to Enthalpy
0.258041
Eh
Thermal correction to Gibbs Free Energy
0.202680
Eh
Sum of electronic and zero-point Energies
-670.251966
Eh
Sum of electronic and thermal Energies
-670.238242
Eh
Sum of electronic and thermal Enthalpies
-670.237298
Eh
Sum of electronic and thermal Free Energies
-670.292659
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-224.7230
36.8256
58.0364
88.1140
102.5744
107.4700
145.3307
212.5957
238.6164
253.4198
265.5649
296.6502
322.1492
371.5369
380.0466
410.1697
428.1551
455.5183
473.4457
575.8054
602.4816
627.1436
669.9068
695.9755
760.9120
772.1921
793.0438
824.2276
845.6509
895.3929
934.9232
940.9382
965.9575
973.9088
983.1150
1020.5308
1039.1849
1052.4541
1053.6164
1058.3747
1068.1201
1094.8578
1165.6293
1184.8029
1205.9199
1228.6313
1273.6996
1281.3157
1292.7673
1345.5014
1384.6974
1396.7887
1406.0313
1418.8708
1421.9480
1464.1587
1474.7188
1482.6986
1489.3531
1494.4148
1504.4852
1510.4469
1567.2564
1639.2424
1716.0393
1779.0251
3050.0414
3052.7842
3058.6719
3121.2461
3124.6032
3129.7747
3137.5988
3170.6936
3181.4911
3194.5710
3221.2949
3229.9883
3232.4579
3254.7583
3645.3239
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.5055
2.1782
4.5617
6.1516
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-66.7080
-81.2676
-78.2111
-5.7643
2.6584
-7.9147
Report data
This HTML file