GENERAL INFO
Title:
kresoxim_methyl_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/233728
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C18H19NO4
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:
-1053.29011954
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9943
-3.7054
-1.5569
4.4868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5495
-127.4703
-128.4415
2.3221
-8.9572
-10.4939
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.29011954
Eh
Zero-point correction
0.337150
Eh
Thermal correction to Energy
0.359031
Eh
Thermal correction to Enthalpy
0.359975
Eh
Thermal correction to Gibbs Free Energy
0.285121
Eh
Sum of electronic and zero-point Energies
-1052.952969
Eh
Sum of electronic and thermal Energies
-1052.931088
Eh
Sum of electronic and thermal Enthalpies
-1052.930144
Eh
Sum of electronic and thermal Free Energies
-1053.004999
Eh
IR spectrum
Selected frequency:
.... select ....
Base
13.6133
37.7843
42.1357
69.8447
73.6239
77.8570
85.1539
112.9233
121.5995
140.0760
145.5435
164.7855
175.4556
188.8875
194.2291
217.3439
235.7533
257.2164
294.7042
302.2556
320.0110
331.7461
349.0836
379.3410
397.0511
420.3183
452.9582
458.8644
502.0563
521.8750
531.2853
557.9894
582.9791
604.1502
633.4025
650.9051
720.6985
728.6360
739.8628
760.4139
763.5962
774.1110
796.7108
805.9806
827.4883
847.9903
858.5217
891.6104
915.5020
944.8335
972.2319
986.5355
997.3594
1009.4920
1009.6328
1023.2719
1025.7519
1034.5157
1063.8372
1071.9317
1074.1861
1087.7641
1141.4167
1145.4095
1168.7789
1171.6910
1184.6883
1189.2986
1201.7960
1206.1480
1215.6794
1219.6409
1239.1905
1242.7443
1285.8717
1292.5042
1309.8172
1324.5122
1331.1856
1345.8359
1413.2419
1418.7127
1462.6160
1464.8010
1468.8234
1469.0354
1471.3796
1471.5385
1476.7836
1479.1630
1486.0777
1490.7325
1495.0597
1517.9538
1522.9389
1610.6420
1620.4460
1635.1518
1636.9233
1647.2960
1732.6832
3023.7862
3033.0419
3038.6224
3053.4986
3077.1528
3094.3133
3106.9256
3111.7826
3134.2294
3144.8060
3156.7950
3160.7115
3167.6326
3167.9949
3169.0319
3178.3013
3183.8794
3191.4786
3212.3681
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9943
-3.7054
-1.5569
4.4868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5495
-127.4703
-128.4415
2.3221
-8.9573
-10.4939
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.29011954
Eh
Energy
Value
Units
HF
-1053.2901195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9943
-3.7054
-1.5569
4.4868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5495
-127.4703
-128.4415
2.3221
-8.9572
-10.4939
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.29011954
Eh
Energy
Value
Units
HF
-1053.2901195
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.9943
-3.7054
-1.5569
4.4868
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5495
-127.4703
-128.4415
2.3221
-8.9572
-10.4939
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1053.36269150
Eh
Energy
Value
Units
HF
-1053.3626915
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.0730
-3.6713
-1.6361
4.5224
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-123.5551
-127.7896
-128.4668
2.2595
-8.6657
-10.5793
Report data
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