GENERAL INFO
Title:
ch3nc5h5-cooch3-ts_6311+Gd
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/67091
Program:
Gaussian 16 AM64L-G16RevA.03
Author:
Morán, Lucía
Formula:
C8H11NO2
Calculation type:
Geometry optimization TS
Method(s):
RB3LYP - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-516.723029554
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
17.7877
5.6182
0.4140
18.6585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.8927
-59.3862
-68.3373
-18.4048
-1.0144
0.3782
JOB
|
Energies
Energy
Value
Units
SCF Done:
-516.723029554
Eh
Zero-point correction
0.176873
Eh
Thermal correction to Energy
0.189061
Eh
Thermal correction to Enthalpy
0.190005
Eh
Thermal correction to Gibbs Free Energy
0.135479
Eh
Sum of electronic and zero-point Energies
-516.546156
Eh
Sum of electronic and thermal Energies
-516.533969
Eh
Sum of electronic and thermal Enthalpies
-516.533024
Eh
Sum of electronic and thermal Free Energies
-516.587550
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-604.9962
17.6186
37.8593
55.9624
85.1097
98.2106
130.8623
150.2139
153.0073
193.8592
347.2724
362.0254
395.1546
425.1090
461.9963
621.8764
638.0957
660.9559
700.0537
763.0415
885.3004
963.1129
997.8796
998.5286
1002.2550
1028.1564
1048.7702
1063.3143
1080.7162
1098.6876
1130.4554
1142.2922
1176.3005
1176.6325
1194.9578
1219.0455
1237.7344
1311.8374
1358.1204
1377.2684
1393.6124
1476.7558
1491.2975
1496.4005
1499.2424
1522.7377
1571.4568
1622.8539
1649.0132
3037.5577
3108.3549
3135.8548
3143.5900
3194.8700
3197.0275
3202.5013
3214.2854
3219.9998
3332.7117
3338.5344
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
17.7877
5.6182
0.4140
18.6585
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-96.8927
-59.3862
-68.3373
-18.4048
-1.0144
0.3782
Report data
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