GENERAL INFO
Title:
mefentrifluconazole_CONF77_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/203011
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:
-1769.82176519
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82176519
Eh
Zero-point correction
0.308060
Eh
Thermal correction to Energy
0.330433
Eh
Thermal correction to Enthalpy
0.331377
Eh
Thermal correction to Gibbs Free Energy
0.254665
Eh
Sum of electronic and zero-point Energies
-1769.513705
Eh
Sum of electronic and thermal Energies
-1769.491332
Eh
Sum of electronic and thermal Enthalpies
-1769.490388
Eh
Sum of electronic and thermal Free Energies
-1769.567100
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-1.6673
20.1870
29.8284
40.5457
48.5435
48.9551
69.8413
87.1965
110.8547
130.4074
134.7128
158.7394
183.6280
206.4295
239.1172
258.2973
280.7969
292.0698
308.7704
315.3518
319.6836
344.2375
352.3943
373.9200
383.9992
412.1060
426.8807
439.6290
449.2375
454.5224
467.8456
504.4429
515.3843
519.2466
552.1521
575.3228
615.5961
631.0803
641.2470
661.0122
663.8611
686.8206
689.2872
712.6275
729.5137
744.1551
756.7775
784.2786
826.0639
830.5780
842.7514
860.2844
874.0667
885.3598
906.2752
906.9028
917.3237
935.4969
954.9089
963.2929
967.7100
980.0554
981.7600
1024.9866
1030.0315
1033.0085
1067.0024
1085.6120
1090.1732
1109.7603
1114.7162
1130.1094
1148.1138
1153.1652
1168.8061
1186.7996
1205.7894
1219.2690
1223.3545
1231.2563
1244.9436
1269.6841
1292.0417
1308.5325
1318.2925
1319.9835
1327.1029
1336.5852
1367.0901
1376.8689
1402.3390
1417.1345
1427.4852
1438.7885
1477.9086
1483.8174
1490.8044
1498.4410
1509.8818
1524.8322
1531.6787
1610.7767
1619.2616
1629.4735
1645.5907
3042.4669
3101.2834
3112.0187
3121.0840
3160.5509
3190.5851
3193.0247
3194.1730
3204.2153
3206.3578
3218.4821
3225.6145
3249.2538
3260.7154
3647.4089
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82176519
Eh
Energy
Value
Units
HF
-1769.8217652
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.82176519
Eh
Energy
Value
Units
HF
-1769.8217652
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1769.91455757
Eh
Energy
Value
Units
HF
-1769.9145576
Eh
Report data
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