GENERAL INFO
Title:
mefentrifluconazole_CONF35_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203029
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:
-1769.82267161
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82267161
Eh
Zero-point correction
0.308347
Eh
Thermal correction to Energy
0.331623
Eh
Thermal correction to Enthalpy
0.332568
Eh
Thermal correction to Gibbs Free Energy
0.252359
Eh
Sum of electronic and zero-point Energies
-1769.514324
Eh
Sum of electronic and thermal Energies
-1769.491048
Eh
Sum of electronic and thermal Enthalpies
-1769.490104
Eh
Sum of electronic and thermal Free Energies
-1769.570312
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.7568
19.9443
21.0687
36.3057
51.2550
64.1230
92.5534
99.0093
124.3793
133.0497
142.7865
164.7295
190.4324
198.7936
233.5083
248.3045
282.2367
287.8370
306.0417
314.8930
332.5697
338.4319
352.2994
355.4579
373.6251
397.5699
412.1966
418.7373
425.4020
465.4380
472.5581
495.8571
516.5179
522.2942
561.8072
583.8684
598.7055
625.0155
639.1466
662.2442
665.8209
687.9188
690.0546
698.9533
724.0264
751.8695
762.0338
780.9598
820.3478
821.8020
848.5303
859.5798
878.0598
888.7917
899.6499
912.6298
933.1022
940.9748
948.3065
958.0738
971.1723
978.0004
991.4498
1023.1455
1029.8300
1042.6729
1066.6648
1084.5215
1089.7615
1100.4479
1109.3410
1129.0302
1132.4155
1143.9169
1167.1095
1186.9303
1208.3035
1214.7685
1231.0884
1239.8573
1252.6458
1273.9777
1290.2227
1311.3911
1316.8236
1318.8258
1326.8509
1340.6219
1346.5193
1376.5646
1394.0923
1417.8002
1428.6389
1443.0082
1475.8484
1482.6950
1492.8139
1505.0097
1508.7974
1526.1329
1533.2338
1606.7657
1620.9694
1623.9646
1650.6571
3039.6048
3098.3955
3107.9709
3136.6646
3171.1228
3189.2760
3191.9502
3200.4536
3203.6504
3205.1498
3222.8983
3229.1833
3246.0914
3257.7102
3800.2245
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82267161
Eh
Energy
Value
Units
HF
-1769.8226716
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82267161
Eh
Energy
Value
Units
HF
-1769.8226716
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91546521
Eh
Energy
Value
Units
HF
-1769.9154652
Eh
Report data
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