GENERAL INFO
Title:
mefentrifluconazole_CONF52_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203017
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:
-1769.82378294
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378294
Eh
Zero-point correction
0.308703
Eh
Thermal correction to Energy
0.330897
Eh
Thermal correction to Enthalpy
0.331841
Eh
Thermal correction to Gibbs Free Energy
0.255332
Eh
Sum of electronic and zero-point Energies
-1769.515080
Eh
Sum of electronic and thermal Energies
-1769.492886
Eh
Sum of electronic and thermal Enthalpies
-1769.491942
Eh
Sum of electronic and thermal Free Energies
-1769.568451
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.8617
14.8535
21.6751
37.6619
48.6224
59.6648
91.0347
97.2053
105.9775
130.8852
163.8913
177.3015
179.0415
208.3962
224.8355
250.3188
262.6131
271.5729
297.3007
312.5412
335.8566
348.1087
357.1249
366.8591
390.8545
418.2664
426.8122
433.4831
465.3212
480.8433
505.1839
508.5030
525.8616
570.1108
579.9840
585.0845
602.5107
630.0852
640.3223
659.5601
671.6897
684.8515
688.4817
708.4709
724.1206
744.6425
757.7144
777.4999
820.4899
829.4819
845.6858
865.9497
872.5727
885.4996
904.9761
918.0673
933.9164
950.0789
955.7525
956.8141
976.4923
994.1453
998.3330
1022.7213
1035.0725
1040.2567
1068.5360
1076.8924
1091.3786
1095.3087
1125.3509
1135.5160
1145.4569
1151.1413
1169.9426
1189.6279
1198.7651
1217.1164
1231.1682
1244.1432
1250.0809
1272.5092
1295.5223
1312.4541
1320.9216
1324.9538
1330.0352
1334.9060
1368.9726
1383.1805
1415.9629
1420.2406
1428.2500
1438.4710
1477.7867
1485.2193
1490.8846
1495.6740
1510.1524
1530.5057
1532.7452
1611.0390
1618.4593
1629.6856
1647.2183
3039.8805
3089.4133
3111.8927
3124.4933
3155.7074
3191.1080
3192.1166
3192.9428
3204.5706
3205.6008
3206.5748
3223.6703
3250.7977
3262.2081
3637.8072
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378294
Eh
Energy
Value
Units
HF
-1769.8237829
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82378294
Eh
Energy
Value
Units
HF
-1769.8237829
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91669353
Eh
Energy
Value
Units
HF
-1769.9166935
Eh
Report data
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