GENERAL INFO
Title:
picolinafen_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/278155
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C19H12F4N2O2
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:
-1391.02803826
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8404
0.7274
1.9492
6.1999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.9147
-150.5783
-151.4641
7.8949
4.1463
-9.0889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1391.02803826
Eh
Zero-point correction
0.276844
Eh
Thermal correction to Energy
0.298798
Eh
Thermal correction to Enthalpy
0.299743
Eh
Thermal correction to Gibbs Free Energy
0.220102
Eh
Sum of electronic and zero-point Energies
-1390.751194
Eh
Sum of electronic and thermal Energies
-1390.729240
Eh
Sum of electronic and thermal Enthalpies
-1390.728296
Eh
Sum of electronic and thermal Free Energies
-1390.807936
Eh
IR spectrum
Selected frequency:
.... select ....
Base
3.6241
19.0990
21.0778
28.3479
41.4417
53.5868
68.6927
73.1727
131.2422
142.1603
151.8773
176.0273
200.5428
218.0743
230.2843
277.0047
298.1839
327.9559
341.3501
350.2648
371.5989
380.5270
411.6628
426.1097
433.7610
447.9460
456.3617
478.8375
512.1178
524.0251
535.9065
571.2706
573.0294
594.9250
612.2047
646.4109
662.8518
680.5222
694.3687
696.5347
709.2741
717.3141
734.7096
751.6106
773.5351
778.8781
814.3608
820.9116
835.1202
848.8241
855.5600
876.1774
913.6423
919.8223
927.6562
932.5484
945.2370
979.3503
991.3514
998.6242
1012.7714
1014.4499
1018.6104
1027.8415
1080.8642
1093.6356
1093.8150
1110.7422
1132.4945
1156.7255
1157.7116
1178.5879
1183.7040
1194.3811
1214.0031
1236.8005
1253.5846
1272.1522
1284.1351
1310.8032
1322.1813
1325.1483
1340.7437
1352.7499
1355.7868
1437.6147
1454.7466
1469.5711
1477.7771
1520.7126
1539.3156
1570.9343
1614.2493
1627.3627
1639.0451
1642.7283
1649.4290
1650.2460
1735.5391
3181.1851
3181.4312
3181.4450
3196.6679
3196.8166
3203.1036
3203.9113
3210.4219
3219.6577
3220.4153
3240.4336
3541.7038
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8404
0.7274
1.9492
6.1999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.9148
-150.5784
-151.4641
7.8949
4.1463
-9.0889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1391.02803826
Eh
Energy
Value
Units
HF
-1391.0280383
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8404
0.7274
1.9492
6.1999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.9148
-150.5783
-151.4641
7.8949
4.1463
-9.0889
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1391.02803826
Eh
Energy
Value
Units
HF
-1391.0280383
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.8404
0.7274
1.9492
6.1999
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-158.9147
-150.5783
-151.4641
7.8949
4.1463
-9.0889
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1391.12387999
Eh
Energy
Value
Units
HF
-1391.12388
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
5.6654
0.5852
1.8534
5.9895
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-157.2657
-150.2787
-150.9138
7.9775
3.8926
-8.6027
Report data
This HTML file