GENERAL INFO
Title:
triticonazole_E_CONF3_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201030
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C17H20ClN3O
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:
-1359.84420300
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84420300
Eh
Zero-point correction
0.345839
Eh
Thermal correction to Energy
0.365366
Eh
Thermal correction to Enthalpy
0.366310
Eh
Thermal correction to Gibbs Free Energy
0.297492
Eh
Sum of electronic and zero-point Energies
-1359.498364
Eh
Sum of electronic and thermal Energies
-1359.478837
Eh
Sum of electronic and thermal Enthalpies
-1359.477893
Eh
Sum of electronic and thermal Free Energies
-1359.546711
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5611
41.6644
43.5641
76.2871
82.7827
96.7411
127.6831
138.9655
186.7411
212.0981
222.6449
244.6546
253.6818
269.1370
301.4223
314.8895
320.2186
325.5978
332.4934
365.4473
377.5085
406.2784
421.9874
424.3241
453.6251
471.6159
500.6795
522.6457
540.8823
578.1616
599.5993
638.8783
650.6213
667.4023
677.0240
687.7058
695.2172
733.3300
744.3860
794.0678
832.0667
845.4539
850.1953
878.7056
884.2389
901.0689
903.0851
919.7568
935.6485
958.6041
961.3467
972.4002
977.7688
1000.2105
1003.0372
1012.5854
1025.9947
1027.6399
1045.2392
1071.7542
1092.2061
1094.9096
1130.2998
1133.9982
1150.4388
1153.0923
1192.2195
1208.7230
1212.9165
1229.9049
1234.2801
1246.0484
1249.3212
1266.3037
1293.1836
1306.3682
1319.9310
1329.3505
1331.4067
1344.4064
1372.3202
1376.5441
1392.4066
1409.0914
1421.5259
1429.9500
1432.9993
1471.3269
1475.5374
1486.7428
1490.7305
1492.0861
1498.9382
1508.4577
1515.0906
1515.4249
1533.8933
1597.6802
1625.0590
1702.0038
3021.9334
3029.1565
3032.1077
3037.5290
3073.8061
3083.6502
3087.4723
3089.5133
3102.3533
3108.7142
3112.2797
3116.7268
3166.8522
3169.5520
3191.8900
3199.1746
3212.1509
3251.3709
3262.9426
3614.3211
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84420300
Eh
Energy
Value
Units
HF
-1359.844203
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84420300
Eh
Energy
Value
Units
HF
-1359.844203
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90739356
Eh
Energy
Value
Units
HF
-1359.9073936
Eh
Report data
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