GENERAL INFO
Title:
ferimzone_E_CONF13_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/276031
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:
-801.706172246
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9569
0.4361
2.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5732
-111.1107
-108.6973
2.9937
-1.6080
-0.9592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172246
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
0.255055
Eh
Sum of electronic and zero-point Energies
-801.401900
Eh
Sum of electronic and thermal Energies
-801.382912
Eh
Sum of electronic and thermal Enthalpies
-801.381968
Eh
Sum of electronic and thermal Free Energies
-801.451118
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.0059
28.1651
44.3680
59.9272
60.5278
77.9333
104.8269
107.7939
154.8537
167.2214
170.3930
174.1803
206.0973
217.2476
236.1536
264.2291
306.7012
343.1068
350.0307
396.9313
419.4444
473.5071
491.3905
510.5249
538.4786
554.7041
564.6839
571.6286
582.7123
627.8959
640.4120
653.9069
714.3064
746.7570
761.5156
779.5175
803.8837
823.8350
836.9470
886.6196
961.3923
967.9079
980.5425
1007.7132
1009.2604
1012.4228
1027.2343
1040.5702
1045.5804
1053.0538
1060.4248
1061.2506
1064.5740
1076.1070
1099.8293
1151.0378
1170.6009
1184.7305
1207.0129
1221.7970
1264.6935
1296.6967
1302.6765
1319.9980
1359.7658
1371.8203
1399.0442
1401.9835
1408.2662
1415.9301
1455.8212
1458.9716
1462.2413
1464.0644
1465.3772
1465.9720
1473.5539
1476.1383
1484.1527
1486.9219
1510.5704
1551.4526
1581.1404
1605.6051
1609.6447
1636.4131
1676.2649
3013.8223
3025.1745
3030.1930
3031.1391
3061.9118
3075.8511
3085.8237
3086.9216
3106.6352
3114.0764
3118.7797
3120.0011
3158.5984
3165.0060
3175.0209
3187.6357
3201.3898
3515.3985
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9569
0.4361
2.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5732
-111.1107
-108.6973
2.9937
-1.6080
-0.9592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172246
Eh
Energy
Value
Units
HF
-801.7061722
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9569
0.4361
2.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5732
-111.1107
-108.6973
2.9937
-1.6080
-0.9592
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.706172246
Eh
Energy
Value
Units
HF
-801.7061722
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5119
-1.9569
0.4361
2.0692
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.5732
-111.1107
-108.6973
2.9937
-1.6080
-0.9592
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-801.760895018
Eh
Energy
Value
Units
HF
-801.760895
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5739
-1.8768
0.4340
2.0100
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.8799
-110.8771
-108.6200
3.0978
-1.5150
-0.9429
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