GENERAL INFO
Title:
triticonazole_Z_CONF9_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200965
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:
-1359.85247901
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247901
Eh
Zero-point correction
0.345090
Eh
Thermal correction to Energy
0.365115
Eh
Thermal correction to Enthalpy
0.366059
Eh
Thermal correction to Gibbs Free Energy
0.294355
Eh
Sum of electronic and zero-point Energies
-1359.507389
Eh
Sum of electronic and thermal Energies
-1359.487364
Eh
Sum of electronic and thermal Enthalpies
-1359.486420
Eh
Sum of electronic and thermal Free Energies
-1359.558124
Eh
IR spectrum
Selected frequency:
.... select ....
Base
7.5498
26.2533
46.2723
67.2217
72.6535
87.2333
98.5112
140.0177
162.8221
182.1425
204.6849
229.9370
243.6966
250.6088
271.7322
298.8455
325.4147
330.0258
343.1018
356.9297
377.2352
398.5511
410.3224
419.8112
426.8840
431.9633
479.2479
523.8097
536.9705
569.9906
604.1848
626.7153
647.7810
662.0742
685.2466
691.8027
727.2325
732.8672
768.1421
800.3245
829.4276
830.5574
838.1249
873.1700
881.5123
898.1505
908.8141
923.3630
940.5164
950.1877
962.2306
968.1446
983.4192
986.5805
996.1847
1017.4639
1020.8972
1023.0492
1029.7914
1050.4754
1083.7569
1096.0487
1134.8069
1137.6411
1143.3762
1152.2151
1194.5324
1210.8580
1218.9680
1225.9901
1239.3914
1243.6423
1247.6838
1273.9566
1290.4154
1311.0369
1318.3752
1329.4851
1331.4026
1341.4508
1349.0482
1383.9851
1395.3292
1404.0781
1405.1011
1419.8417
1438.5730
1461.8718
1464.4994
1482.6148
1484.0474
1487.7613
1501.3017
1505.9432
1507.8139
1516.9904
1531.8666
1596.7456
1624.1354
1703.1832
3018.6196
3022.8735
3027.8578
3041.2154
3058.5215
3078.5104
3083.4914
3084.7209
3090.3808
3090.9586
3098.7014
3135.6868
3164.6978
3170.7752
3193.4657
3197.7412
3235.5876
3247.0838
3271.0460
3796.6186
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247901
Eh
Energy
Value
Units
HF
-1359.852479
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247901
Eh
Energy
Value
Units
HF
-1359.852479
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91603432
Eh
Energy
Value
Units
HF
-1359.9160343
Eh
Report data
This HTML file