GENERAL INFO
Title:
triticonazole_Z_CONF30_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200975
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:
-1359.85002540
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002540
Eh
Zero-point correction
0.344899
Eh
Thermal correction to Energy
0.364970
Eh
Thermal correction to Enthalpy
0.365914
Eh
Thermal correction to Gibbs Free Energy
0.294873
Eh
Sum of electronic and zero-point Energies
-1359.505127
Eh
Sum of electronic and thermal Energies
-1359.485055
Eh
Sum of electronic and thermal Enthalpies
-1359.484111
Eh
Sum of electronic and thermal Free Energies
-1359.555152
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5318
26.9506
49.7707
66.2630
73.1164
90.5663
103.1192
143.3709
160.3251
176.1828
206.7469
223.7235
239.7920
250.8687
268.1916
295.8103
320.7040
330.3772
337.3803
341.3903
364.6165
380.0217
408.2884
420.5587
428.0699
431.0152
486.3404
522.8989
532.9599
572.0628
604.1432
630.5922
650.0515
662.2962
684.5568
691.5085
726.3149
732.3505
768.5441
801.5014
827.1174
830.8805
838.4093
866.3733
878.9031
897.4521
908.3103
916.5176
939.2862
949.3183
962.4207
967.6915
983.3371
987.6293
993.3072
1015.8134
1020.5500
1021.2949
1029.6883
1060.2193
1089.6700
1095.4187
1134.1212
1137.5321
1144.4061
1152.6812
1188.8611
1208.6524
1212.1015
1227.6107
1234.1655
1242.0961
1246.5192
1280.3731
1288.7554
1309.1439
1317.6279
1324.9396
1331.9795
1341.6261
1355.6931
1386.7932
1400.5374
1402.0323
1409.9550
1422.1197
1437.4900
1461.8468
1465.1647
1479.4655
1481.1427
1486.9004
1496.8294
1503.8791
1507.3609
1517.6593
1532.1639
1597.2017
1624.3057
1708.4071
3012.7740
3026.9959
3029.0044
3043.1540
3058.2087
3071.5210
3081.7778
3084.3765
3090.6872
3094.1974
3097.7552
3150.6343
3153.3727
3170.3430
3193.2549
3197.1689
3231.6879
3246.8214
3271.0811
3789.6238
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002540
Eh
Energy
Value
Units
HF
-1359.8500254
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002540
Eh
Energy
Value
Units
HF
-1359.8500254
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91370418
Eh
Energy
Value
Units
HF
-1359.9137042
Eh
Report data
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