GENERAL INFO
Title:
ferimzone_E_CONF12_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/276032
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C15H18N4
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
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
Atomic radii
SMD-Coulomb.
Solvent
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172268
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9565
0.4358
2.0687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5746
-111.1117
-108.6949
2.9932
-1.6069
-0.9559
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172268
Eh
Zero-point correction
0.304272
Eh
Thermal correction to Energy
0.323260
Eh
Thermal correction to Enthalpy
0.324204
Eh
Thermal correction to Gibbs Free Energy
0.255059
Eh
Sum of electronic and zero-point Energies
-801.401900
Eh
Sum of electronic and thermal Energies
-801.382913
Eh
Sum of electronic and thermal Enthalpies
-801.381968
Eh
Sum of electronic and thermal Free Energies
-801.451114
Eh
IR spectrum
Selected frequency:
.... select ....
Base
24.9994
28.2047
44.3436
59.9416
60.6021
78.0442
105.0018
107.8424
154.8144
167.2174
170.3510
174.1758
206.0844
217.2313
236.1255
264.2248
306.6955
343.1098
350.0229
396.9153
419.4475
473.5090
491.3847
510.4896
538.4784
554.6988
564.6872
571.6256
582.7158
627.8887
640.4116
653.9060
714.3023
746.7562
761.5118
779.5044
803.8801
823.8389
836.9494
886.6437
961.3872
967.9205
980.5440
1007.6881
1009.2595
1012.4354
1027.2308
1040.5618
1045.5866
1053.0529
1060.4243
1061.2525
1064.5773
1076.1046
1099.8255
1151.0332
1170.5496
1184.7326
1207.0078
1221.8106
1264.6923
1296.6952
1302.6874
1320.0018
1359.7612
1371.7969
1399.0400
1401.9876
1408.2650
1415.9455
1455.8145
1458.9544
1462.2494
1464.0535
1465.3881
1465.9698
1473.5627
1476.1422
1484.1588
1486.9318
1510.5818
1551.4172
1581.1471
1605.6047
1609.6381
1636.4187
1676.2807
3013.8202
3025.1558
3030.1807
3031.1399
3061.9128
3075.8181
3085.7849
3086.9222
3106.6389
3114.0665
3118.8142
3120.0022
3158.5969
3165.0002
3175.0180
3187.6322
3201.3892
3515.4118
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9565
0.4358
2.0687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5745
-111.1117
-108.6949
2.9932
-1.6069
-0.9559
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172268
Eh
Energy
Value
Units
HF
-801.7061723
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9565
0.4358
2.0687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5746
-111.1117
-108.6949
2.9932
-1.6069
-0.9559
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172268
Eh
Energy
Value
Units
HF
-801.7061723
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9565
0.4358
2.0687
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5746
-111.1117
-108.6949
2.9932
-1.6069
-0.9559
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.760894978
Eh
Energy
Value
Units
HF
-801.760895
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5739
-1.8764
0.4337
2.0095
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8812
-110.8780
-108.6176
3.0973
-1.5139
-0.9397
Report data
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