GENERAL INFO
Title:
penthiopyrad_CONF355_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/250417
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pulgar Rubio, Antonio
Formula:
C16H20F3N3OS
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:
-1559.37419367
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1688
8.3892
7.9751
11.5762
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.1534
-130.7929
-154.8470
21.9503
17.2306
7.5396
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1559.37419367
Eh
Zero-point correction
0.345746
Eh
Thermal correction to Energy
0.370244
Eh
Thermal correction to Enthalpy
0.371188
Eh
Thermal correction to Gibbs Free Energy
0.289390
Eh
Sum of electronic and zero-point Energies
-1559.028447
Eh
Sum of electronic and thermal Energies
-1559.003950
Eh
Sum of electronic and thermal Enthalpies
-1559.003006
Eh
Sum of electronic and thermal Free Energies
-1559.084804
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.6043
24.5059
31.1528
43.7400
54.7037
65.6264
74.2548
89.3295
97.1397
118.0258
129.2893
140.3415
151.0220
156.5693
184.9501
198.8817
234.9286
239.1582
243.4674
252.9340
268.7646
270.4800
296.3185
307.0298
338.9809
382.1800
385.8482
401.0301
410.6982
431.6880
448.8336
463.1314
467.6475
506.8695
509.3582
549.1513
556.0333
567.1675
598.6189
633.5399
651.5710
658.0814
696.7021
708.4308
722.5035
727.5094
762.9249
777.0371
821.9390
825.7870
851.6268
879.4567
888.2768
902.3999
913.6302
939.4832
957.9977
971.1394
982.8810
1018.1666
1034.9656
1053.6801
1063.6885
1065.9724
1079.4766
1083.4958
1103.3528
1116.7101
1140.5918
1150.8288
1162.3722
1175.2128
1191.9449
1199.4341
1205.9752
1256.0074
1266.8661
1305.8630
1310.6958
1327.4974
1340.8345
1361.8746
1382.4130
1387.0670
1391.0893
1400.2613
1409.1743
1411.3844
1415.9855
1445.3720
1469.0020
1474.0556
1475.0052
1481.4769
1482.5717
1485.9750
1489.9145
1491.5757
1495.1845
1503.1879
1504.5296
1512.9633
1536.2753
1567.7410
1592.7147
1676.5331
2998.4355
3001.3984
3005.3006
3012.0476
3020.1122
3035.9962
3061.6440
3063.4627
3069.0313
3072.0565
3073.2146
3087.7761
3094.4988
3102.7110
3137.0739
3161.3498
3200.4241
3237.9813
3252.3124
3600.8866
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1688
8.3892
7.9751
11.5762
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.1534
-130.7929
-154.8470
21.9503
17.2306
7.5396
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1559.37419367
Eh
Energy
Value
Units
HF
-1559.3741937
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1688
8.3892
7.9751
11.5762
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.1534
-130.7929
-154.8470
21.9503
17.2306
7.5396
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1559.37419367
Eh
Energy
Value
Units
HF
-1559.3741937
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1688
8.3892
7.9751
11.5762
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-147.1534
-130.7929
-154.8470
21.9503
17.2306
7.5396
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1559.45899638
Eh
Energy
Value
Units
HF
-1559.4589964
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.1165
8.2324
7.8538
11.3784
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-146.8805
-130.5909
-154.2381
21.5946
16.8151
7.4337
Report data
This HTML file