GENERAL INFO
Title:
mefentrifluconazole_CONF45_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203020
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:
-1769.82389214
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389214
Eh
Zero-point correction
0.308505
Eh
Thermal correction to Energy
0.330787
Eh
Thermal correction to Enthalpy
0.331731
Eh
Thermal correction to Gibbs Free Energy
0.254617
Eh
Sum of electronic and zero-point Energies
-1769.515388
Eh
Sum of electronic and thermal Energies
-1769.493105
Eh
Sum of electronic and thermal Enthalpies
-1769.492161
Eh
Sum of electronic and thermal Free Energies
-1769.569276
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-5.5850
10.4307
24.0812
34.8438
47.8655
52.6869
90.7644
98.4752
108.4118
136.1828
154.0505
173.7203
178.3140
204.5101
225.2210
244.6950
258.0321
264.2679
297.2530
308.8055
329.8560
342.7298
356.3906
365.7196
388.9685
414.6807
425.1762
433.4028
464.5231
476.9868
504.0426
506.1543
530.3378
569.8663
579.7467
583.0739
620.6249
631.6919
640.4873
657.9218
669.1783
685.5668
688.4892
707.5013
726.0855
743.9083
758.7788
775.2206
821.7992
830.7609
847.7996
865.1734
879.2494
886.0914
904.9852
918.3418
934.6111
945.0149
955.9214
957.5002
977.7379
989.5105
995.3906
1023.1912
1033.6384
1039.2030
1067.2956
1073.5455
1091.5035
1095.4704
1123.2759
1132.6677
1144.0888
1149.3748
1171.3567
1187.6549
1200.1405
1218.2607
1231.5397
1243.8812
1249.0133
1271.7864
1292.8562
1311.8795
1319.6062
1323.2055
1328.4178
1330.7280
1362.2709
1380.1060
1406.9947
1415.6986
1428.0109
1439.1100
1473.1889
1481.7052
1489.1168
1496.3172
1509.7332
1530.4842
1533.6724
1611.7124
1618.6147
1630.1130
1646.9626
3039.5188
3089.0203
3111.9548
3127.4395
3160.1209
3191.6097
3193.7710
3193.8975
3204.9302
3206.5439
3210.2348
3226.3184
3249.8401
3262.0482
3643.6023
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389214
Eh
Energy
Value
Units
HF
-1769.8238921
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82389214
Eh
Energy
Value
Units
HF
-1769.8238921
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91678188
Eh
Energy
Value
Units
HF
-1769.9167819
Eh
Report data
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