GENERAL INFO
Title:
triticonazole_Z_CONF6_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200968
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:
-1359.85247911
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247911
Eh
Zero-point correction
0.345095
Eh
Thermal correction to Energy
0.365117
Eh
Thermal correction to Enthalpy
0.366061
Eh
Thermal correction to Gibbs Free Energy
0.294435
Eh
Sum of electronic and zero-point Energies
-1359.507384
Eh
Sum of electronic and thermal Energies
-1359.487362
Eh
Sum of electronic and thermal Enthalpies
-1359.486418
Eh
Sum of electronic and thermal Free Energies
-1359.558044
Eh
IR spectrum
Selected frequency:
.... select ....
Base
8.1676
26.2685
46.3295
67.2212
72.6440
87.2521
98.5303
140.0244
162.7901
182.0929
204.6847
229.9327
243.7213
250.6607
271.7859
298.8463
325.4187
330.0026
343.0846
356.9676
377.2291
398.7434
410.5417
419.8263
426.9796
431.9991
479.2516
523.8203
536.9835
570.0065
604.1856
626.7303
647.7881
662.0713
685.2525
691.8022
727.2476
732.8743
768.1388
800.3297
829.4139
830.5959
838.1313
873.1323
881.4923
898.1445
908.8147
923.2874
940.4771
950.1680
962.2261
968.1769
983.4450
986.5907
996.2098
1017.4713
1020.8962
1023.0424
1029.7998
1050.4945
1083.7818
1096.0595
1134.8054
1137.6567
1143.3716
1152.2356
1194.5454
1210.8818
1218.9844
1225.9894
1239.4042
1243.6203
1247.6860
1273.9641
1290.4156
1311.0200
1318.3642
1329.5209
1331.4332
1341.4736
1349.0791
1384.0591
1395.3440
1404.0879
1405.0847
1419.8536
1438.5484
1461.8640
1464.4944
1482.6282
1484.0436
1487.7730
1501.3167
1505.9621
1507.8239
1517.0149
1531.8737
1596.7591
1624.1465
1703.1917
3018.6241
3022.8759
3027.8887
3041.2408
3058.5531
3078.5169
3083.5044
3084.7233
3090.3776
3090.9624
3098.7040
3135.7094
3164.6987
3170.7832
3193.4949
3197.7323
3235.6180
3247.0716
3271.0471
3796.6432
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247911
Eh
Energy
Value
Units
HF
-1359.8524791
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247911
Eh
Energy
Value
Units
HF
-1359.8524791
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91603456
Eh
Energy
Value
Units
HF
-1359.9160346
Eh
Report data
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