GENERAL INFO
Title:
mefentrifluconazole_CONF42_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203021
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C18H15ClF3N3O2
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:
-1769.82389860
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389860
Eh
Zero-point correction
0.308538
Eh
Thermal correction to Energy
0.331734
Eh
Thermal correction to Enthalpy
0.332679
Eh
Thermal correction to Gibbs Free Energy
0.251654
Eh
Sum of electronic and zero-point Energies
-1769.515361
Eh
Sum of electronic and thermal Energies
-1769.492164
Eh
Sum of electronic and thermal Enthalpies
-1769.491220
Eh
Sum of electronic and thermal Free Energies
-1769.572245
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.1614
12.2170
23.7851
35.3114
47.9647
55.0185
91.3931
98.7460
108.4551
137.4720
154.7838
174.5504
178.2370
204.7367
225.0493
244.0402
257.9924
263.9742
297.0638
308.7127
329.5367
343.1835
356.7683
365.3104
389.2356
413.9010
424.8711
433.3627
464.0001
477.0937
504.0009
506.2034
530.3480
569.7458
579.8713
583.1800
621.2277
632.0335
640.5443
657.8889
669.3918
685.5601
688.6021
707.6654
725.8678
743.8056
758.9097
775.2972
821.3038
830.5879
847.3195
864.6997
879.1947
885.9495
904.6944
918.5003
934.6404
944.6840
956.5373
957.0245
977.2873
989.4086
994.4950
1023.1460
1033.1424
1038.5226
1066.8225
1073.1623
1091.5852
1095.0289
1123.4112
1133.1262
1144.0549
1149.2228
1171.7984
1187.9731
1200.4717
1218.6236
1231.2912
1244.0585
1249.3377
1272.2605
1293.0525
1312.2079
1319.8682
1323.9137
1328.2032
1330.6053
1362.1846
1380.2341
1406.9633
1416.2676
1428.3846
1439.3513
1472.8799
1481.2704
1489.0327
1495.8640
1509.8638
1530.5141
1533.4491
1612.2387
1618.9801
1630.5364
1647.2385
3040.0184
3088.7466
3112.5901
3128.1163
3159.8861
3191.6865
3194.1314
3194.1680
3204.9529
3206.7414
3211.7954
3226.8771
3250.3079
3262.2445
3639.5345
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389860
Eh
Energy
Value
Units
HF
-1769.8238986
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389860
Eh
Energy
Value
Units
HF
-1769.8238986
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91677702
Eh
Energy
Value
Units
HF
-1769.916777
Eh
Report data
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