GENERAL INFO
Title:
diflufenican_CONF3_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/278223
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.28779697
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8661
1.4478
2.4527
2.9770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.4155
-148.1038
-155.7915
-2.9300
-7.2982
-6.5921
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.28779697
Eh
Zero-point correction
0.268715
Eh
Thermal correction to Energy
0.291595
Eh
Thermal correction to Enthalpy
0.292539
Eh
Thermal correction to Gibbs Free Energy
0.210541
Eh
Sum of electronic and zero-point Energies
-1490.019081
Eh
Sum of electronic and thermal Energies
-1489.996202
Eh
Sum of electronic and thermal Enthalpies
-1489.995258
Eh
Sum of electronic and thermal Free Energies
-1490.077256
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.9521
12.7302
15.3848
25.5812
33.3576
38.3017
62.6152
81.5107
114.1501
132.3820
149.3286
168.2975
191.0434
204.2871
235.9643
244.8717
255.2227
279.3818
322.2843
335.2613
341.9334
364.2021
379.5257
387.9140
431.8659
448.9719
458.7598
465.1242
471.1795
504.2417
513.9831
527.1302
544.7563
566.8082
574.6849
600.1650
613.2537
617.9842
656.9006
668.5313
701.2740
708.3291
721.1612
722.9959
733.0812
737.0392
751.3644
784.9633
812.2315
823.1113
830.4834
838.2879
857.9067
861.2060
904.5803
916.2071
932.9813
936.6443
973.6144
974.1255
984.8439
998.1940
1013.1937
1019.2765
1079.8989
1082.6052
1102.9274
1106.1375
1110.9899
1116.8396
1147.7113
1154.0314
1163.2306
1192.7038
1204.7043
1217.8375
1240.8613
1256.2606
1280.9073
1302.7421
1308.5165
1312.5396
1316.6092
1326.0727
1353.0504
1360.3761
1444.4249
1456.5632
1472.0289
1482.4947
1521.3094
1527.7784
1587.3663
1604.3549
1627.0912
1636.9252
1644.3862
1653.5758
1665.4545
1722.5713
3162.5216
3182.2557
3194.5178
3198.9165
3203.9510
3205.7213
3207.0173
3218.8129
3219.1394
3249.1400
3540.6683
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8661
1.4478
2.4527
2.9770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.4155
-148.1037
-155.7915
-2.9300
-7.2982
-6.5921
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.28779697
Eh
Energy
Value
Units
HF
-1490.287797
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8661
1.4478
2.4527
2.9770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.4155
-148.1038
-155.7915
-2.9300
-7.2982
-6.5921
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.28779697
Eh
Energy
Value
Units
HF
-1490.287797
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.8661
1.4478
2.4527
2.9770
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-179.4155
-148.1038
-155.7915
-2.9300
-7.2982
-6.5921
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1490.38950251
Eh
Energy
Value
Units
HF
-1490.3895025
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9008
1.2580
2.3693
2.8298
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-177.6915
-147.8402
-155.2015
-3.2693
-6.8662
-6.2654
Report data
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