GENERAL INFO
Title:
mefentrifluconazole_CONF9_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203010
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:
-1769.82235352
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82235352
Eh
Zero-point correction
0.308341
Eh
Thermal correction to Energy
0.331627
Eh
Thermal correction to Enthalpy
0.332571
Eh
Thermal correction to Gibbs Free Energy
0.252392
Eh
Sum of electronic and zero-point Energies
-1769.514012
Eh
Sum of electronic and thermal Energies
-1769.490726
Eh
Sum of electronic and thermal Enthalpies
-1769.489782
Eh
Sum of electronic and thermal Free Energies
-1769.569962
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1137
19.5040
30.5790
31.4531
43.7980
64.5384
89.6497
96.7467
109.1749
128.8333
144.5845
177.5369
185.4288
202.0443
232.5031
260.0225
283.4227
294.9669
301.5323
313.7672
330.4974
347.0189
348.2281
355.4471
376.6930
388.1927
413.3632
425.8695
439.0173
446.3664
472.4167
502.3484
516.5132
522.6700
565.8008
575.2891
582.9531
632.5345
640.3073
660.0790
663.2985
687.1203
690.5023
700.1558
729.1255
746.0809
762.1015
780.0266
825.6065
831.5986
848.2711
862.2285
880.8398
889.0449
903.3381
906.8330
930.9104
941.0498
947.6075
962.3426
971.8457
981.2622
986.9393
1025.6747
1029.6981
1041.4828
1065.4969
1084.3869
1090.3115
1102.6110
1111.5306
1129.0545
1130.4018
1142.9180
1159.6919
1189.2448
1201.4533
1211.3286
1229.7342
1241.1126
1254.8417
1271.6612
1290.1534
1311.1781
1319.0462
1323.1763
1327.6497
1340.9214
1351.0355
1376.9857
1394.6025
1418.3323
1427.7556
1438.4852
1475.2632
1483.3848
1493.7843
1501.5608
1510.4954
1526.2925
1532.1747
1611.0112
1619.4777
1629.5385
1644.8839
3040.3070
3097.3590
3109.2108
3134.4235
3171.7952
3190.9246
3193.5787
3195.1764
3205.5000
3206.6627
3225.3282
3227.7868
3246.6896
3259.0941
3791.6031
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82235352
Eh
Energy
Value
Units
HF
-1769.8223535
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82235352
Eh
Energy
Value
Units
HF
-1769.8223535
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91516624
Eh
Energy
Value
Units
HF
-1769.9151662
Eh
Report data
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