GENERAL INFO
Title:
triticonazole_Z_CONF22_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200977
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:
-1359.85002554
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002554
Eh
Zero-point correction
0.344898
Eh
Thermal correction to Energy
0.364969
Eh
Thermal correction to Enthalpy
0.365913
Eh
Thermal correction to Gibbs Free Energy
0.294872
Eh
Sum of electronic and zero-point Energies
-1359.505127
Eh
Sum of electronic and thermal Energies
-1359.485056
Eh
Sum of electronic and thermal Enthalpies
-1359.484112
Eh
Sum of electronic and thermal Free Energies
-1359.555154
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5002
26.9634
49.8023
66.2503
73.1007
90.6030
103.1111
143.4054
160.3448
176.2086
206.7440
223.7200
239.7461
250.8692
268.1238
295.8033
320.7162
330.3636
337.4325
341.4852
364.6081
380.0253
408.2745
420.5542
428.0919
431.0094
486.3333
522.8960
532.9571
572.0581
604.1399
630.5787
650.0435
662.2955
684.5562
691.5117
726.3157
732.3507
768.5520
801.4889
827.1128
830.8466
838.3926
866.3725
878.9180
897.4779
908.3070
916.5172
939.2800
949.3180
962.4245
967.6664
983.3154
987.6287
993.3090
1015.8254
1020.5584
1021.2889
1029.6872
1060.2226
1089.6782
1095.4174
1134.1121
1137.5380
1144.4020
1152.6864
1188.8477
1208.6309
1212.1097
1227.6070
1234.1608
1242.0931
1246.5304
1280.3703
1288.7516
1309.1523
1317.6317
1324.9294
1331.9861
1341.6496
1355.6582
1386.7492
1400.5135
1402.0351
1409.9101
1422.0911
1437.4941
1461.8515
1465.1465
1479.4586
1481.1403
1486.9044
1496.8282
1503.8636
1507.3516
1517.6576
1532.1571
1597.1808
1624.3023
1708.3967
3012.7820
3026.9973
3029.0010
3043.1339
3058.2018
3071.5236
3081.7727
3084.3680
3090.6877
3094.1933
3097.7642
3150.5902
3153.3585
3170.3280
3193.2727
3197.1583
3231.7140
3246.8125
3271.0735
3789.6508
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002554
Eh
Energy
Value
Units
HF
-1359.8500255
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85002554
Eh
Energy
Value
Units
HF
-1359.8500255
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91370428
Eh
Energy
Value
Units
HF
-1359.9137043
Eh
Report data
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