GENERAL INFO
Title:
triticonazole_E_CONF2_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201033
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:
-1359.84615594
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84615594
Eh
Zero-point correction
0.344914
Eh
Thermal correction to Energy
0.364762
Eh
Thermal correction to Enthalpy
0.365706
Eh
Thermal correction to Gibbs Free Energy
0.296345
Eh
Sum of electronic and zero-point Energies
-1359.501242
Eh
Sum of electronic and thermal Energies
-1359.481394
Eh
Sum of electronic and thermal Enthalpies
-1359.480450
Eh
Sum of electronic and thermal Free Energies
-1359.549811
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.1494
39.4453
57.7968
73.3644
83.6780
95.8635
117.4240
135.4186
166.2707
173.0610
187.1144
233.1837
237.1969
259.8969
272.6484
302.3560
309.8110
322.6501
345.3223
361.1258
377.5405
396.9530
413.7012
425.0487
458.2926
476.4809
491.7300
517.0345
525.1535
568.9465
602.7021
640.2605
644.3732
655.9601
682.1507
686.9235
709.6318
733.2868
751.9065
785.5346
826.7347
838.4379
849.2562
862.0216
875.0423
901.6869
902.0901
910.5625
936.1022
961.3699
963.3404
969.3427
986.7255
990.1922
1006.0783
1015.9262
1021.0987
1026.1654
1031.0491
1065.7488
1092.6714
1093.9916
1130.8451
1138.7611
1146.4173
1150.0240
1193.1233
1208.2730
1215.2117
1230.4028
1231.8792
1247.1857
1253.7903
1270.9835
1296.6221
1303.2088
1314.9292
1328.3899
1334.1342
1343.0829
1365.1291
1380.9749
1391.2489
1402.9499
1410.7599
1422.7164
1426.9136
1465.4962
1473.1726
1480.1917
1484.1315
1488.7343
1499.2616
1506.7186
1507.7524
1515.5901
1532.8744
1599.2727
1625.1989
1711.0824
3020.6060
3027.4198
3033.3098
3042.0666
3063.5326
3080.2283
3083.8931
3087.5548
3088.1741
3090.9777
3094.9457
3105.7924
3151.6772
3175.0069
3192.4975
3197.2472
3213.6736
3252.5976
3258.6837
3646.2746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84615594
Eh
Energy
Value
Units
HF
-1359.8461559
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84615594
Eh
Energy
Value
Units
HF
-1359.8461559
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90977204
Eh
Energy
Value
Units
HF
-1359.909772
Eh
Report data
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