GENERAL INFO
Title:
triadimenol_RR_CONF44_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201127
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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:
-1319.53718510
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53718510
Eh
Zero-point correction
0.307911
Eh
Thermal correction to Energy
0.327232
Eh
Thermal correction to Enthalpy
0.328176
Eh
Thermal correction to Gibbs Free Energy
0.258386
Eh
Sum of electronic and zero-point Energies
-1319.229274
Eh
Sum of electronic and thermal Energies
-1319.209953
Eh
Sum of electronic and thermal Enthalpies
-1319.209009
Eh
Sum of electronic and thermal Free Energies
-1319.278799
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.3994
32.8859
39.8377
62.2272
71.8696
74.6317
98.2550
107.3806
178.7287
212.9023
226.0604
239.3428
254.6417
257.5399
277.6445
285.1665
312.3311
319.9844
320.6775
356.4797
384.4363
396.6926
406.5890
427.5296
429.4749
478.8225
508.6435
538.9385
553.3335
598.4979
644.3244
667.3540
677.2658
695.1995
714.8237
764.3553
811.5376
821.7026
839.6039
842.8360
882.9829
905.9263
911.9003
941.8402
942.9331
950.4591
954.8635
971.0697
976.4025
1009.6515
1021.1819
1022.6967
1047.5194
1063.9786
1078.7453
1094.9180
1102.2102
1140.6695
1143.9122
1197.6287
1205.5694
1215.4868
1222.3713
1236.4302
1243.2737
1260.2267
1266.5795
1292.3226
1321.0420
1330.7043
1351.2399
1365.2335
1386.8600
1398.8857
1401.1009
1414.2288
1428.2846
1433.0006
1437.5421
1471.3389
1477.7814
1483.8547
1487.2810
1496.8645
1503.8954
1514.3385
1518.1659
1534.0199
1619.5547
1629.7521
3014.1377
3018.2008
3024.2422
3048.1595
3073.8731
3078.6170
3081.8121
3086.3238
3096.4101
3098.8140
3130.5063
3190.1529
3197.7319
3204.0094
3218.7438
3245.6158
3259.4619
3833.9058
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53718510
Eh
Energy
Value
Units
HF
-1319.5371851
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53718510
Eh
Energy
Value
Units
HF
-1319.5371851
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59969162
Eh
Energy
Value
Units
HF
-1319.5996916
Eh
Report data
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