GENERAL INFO
Title:
mefentrifluconazole_CONF70_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203012
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:
-1769.82350171
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82350171
Eh
Zero-point correction
0.308470
Eh
Thermal correction to Energy
0.331664
Eh
Thermal correction to Enthalpy
0.332608
Eh
Thermal correction to Gibbs Free Energy
0.252098
Eh
Sum of electronic and zero-point Energies
-1769.515032
Eh
Sum of electronic and thermal Energies
-1769.491837
Eh
Sum of electronic and thermal Enthalpies
-1769.490893
Eh
Sum of electronic and thermal Free Energies
-1769.571403
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.2306
24.1377
27.7532
32.5722
38.2096
56.2053
88.1095
99.0385
119.4129
132.2046
150.3808
162.8313
183.7107
202.5812
228.2554
244.6337
261.3788
268.7822
292.1498
310.0229
334.0628
342.3328
349.8719
381.4880
391.2378
425.5218
427.1648
430.8012
448.6163
476.3977
497.4375
511.4820
537.8267
561.6499
572.1235
580.6651
615.8112
630.0391
640.0035
656.7552
659.4456
682.4294
687.7546
705.0878
729.5580
750.0068
758.4885
774.9904
822.3827
823.5885
849.3334
862.6268
877.9178
887.7637
902.8434
907.7073
934.4636
947.3130
955.8709
961.9499
979.6448
985.1253
993.3707
1025.9339
1034.2923
1036.4738
1067.4390
1072.0452
1087.8905
1094.4331
1122.3180
1124.1928
1147.3524
1150.1380
1180.7780
1182.5234
1200.2251
1220.5679
1232.2148
1240.1087
1248.9443
1273.0637
1294.3841
1310.9263
1312.6065
1314.5899
1326.5860
1334.7027
1365.9809
1381.8420
1411.9440
1419.1606
1426.0096
1442.1090
1476.5906
1484.5638
1493.1847
1500.8687
1508.8234
1524.2767
1533.2793
1608.3580
1620.8337
1623.4944
1651.4832
3039.4043
3087.5499
3111.2816
3129.3757
3152.4187
3190.7565
3193.5399
3199.9730
3205.2745
3206.6245
3217.8407
3220.5506
3252.4408
3262.8496
3643.5815
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82350171
Eh
Energy
Value
Units
HF
-1769.8235017
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82350171
Eh
Energy
Value
Units
HF
-1769.8235017
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91639625
Eh
Energy
Value
Units
HF
-1769.9163963
Eh
Report data
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