GENERAL INFO
Title:
diflufenican_CONF12_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/278214
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H11F5N2O2
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.30123467
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3542
-1.0163
1.4470
5.6386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.9941
-164.3775
-159.0661
5.7210
-1.4081
14.4665
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.30123467
Eh
Zero-point correction
0.267899
Eh
Thermal correction to Energy
0.290759
Eh
Thermal correction to Enthalpy
0.291703
Eh
Thermal correction to Gibbs Free Energy
0.211932
Eh
Sum of electronic and zero-point Energies
-1490.033336
Eh
Sum of electronic and thermal Energies
-1490.010475
Eh
Sum of electronic and thermal Enthalpies
-1490.009531
Eh
Sum of electronic and thermal Free Energies
-1490.089303
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.3717
22.9851
32.3781
37.9103
38.8223
48.1418
73.0754
88.7115
117.7073
125.8556
138.5484
140.9785
208.2651
226.4399
235.9919
244.3123
261.1159
281.5150
315.1681
330.4801
340.8290
351.9234
369.0033
390.5495
427.3703
443.5298
460.5450
462.3418
476.4670
501.1728
505.0279
518.3849
564.3224
569.8600
580.4233
609.4099
611.0256
615.6968
621.7407
654.2150
661.9112
677.4624
704.5168
710.6505
730.1759
738.4093
742.6985
800.2279
804.4927
810.7094
823.3892
828.3204
854.1017
865.0018
900.4507
904.7304
927.1715
940.3606
960.3020
962.9176
988.7083
1004.0045
1012.9950
1014.4267
1043.5173
1060.0346
1080.5600
1098.6949
1105.2936
1119.3385
1134.3662
1147.1224
1159.3298
1197.9894
1203.2939
1213.0475
1233.0216
1256.1562
1272.5713
1299.8016
1303.4284
1305.6201
1314.4062
1329.7362
1353.2563
1361.6949
1439.4118
1445.7486
1473.8450
1481.8750
1516.3404
1518.2255
1567.0887
1605.5064
1623.4664
1628.2531
1643.3047
1647.9256
1652.3449
1669.7727
3186.4791
3190.6726
3198.4296
3203.0892
3204.5810
3208.4719
3214.4639
3216.4112
3219.2936
3250.5161
3578.3598
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3542
-1.0163
1.4470
5.6386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.9941
-164.3775
-159.0661
5.7210
-1.4081
14.4665
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.30123467
Eh
Energy
Value
Units
HF
-1490.3012347
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3542
-1.0163
1.4470
5.6386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.9941
-164.3775
-159.0661
5.7210
-1.4081
14.4665
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.30123467
Eh
Energy
Value
Units
HF
-1490.3012347
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.3542
-1.0163
1.4470
5.6386
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.9941
-164.3775
-159.0661
5.7210
-1.4081
14.4665
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.40188924
Eh
Energy
Value
Units
HF
-1490.4018892
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-5.1415
-0.9870
1.1494
5.3600
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-145.4691
-163.4030
-158.2676
5.3627
-1.1699
14.2386
Report data
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