GENERAL INFO
Title:
triticonazole_Z_CONF8_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200966
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:
-1359.85248710
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248710
Eh
Zero-point correction
0.344951
Eh
Thermal correction to Energy
0.364998
Eh
Thermal correction to Enthalpy
0.365942
Eh
Thermal correction to Gibbs Free Energy
0.294499
Eh
Sum of electronic and zero-point Energies
-1359.507536
Eh
Sum of electronic and thermal Energies
-1359.487489
Eh
Sum of electronic and thermal Enthalpies
-1359.486545
Eh
Sum of electronic and thermal Free Energies
-1359.557988
Eh
IR spectrum
Selected frequency:
.... select ....
Base
10.4088
27.1125
40.0977
68.8339
78.6779
90.4927
97.9608
138.3959
166.6003
185.8979
201.6875
229.8138
241.6875
246.4156
265.3609
299.8071
322.1582
329.7549
343.5455
356.1419
378.3311
390.9623
403.2635
419.2977
423.7203
431.9299
476.2918
524.1922
536.6212
568.4720
605.0745
624.0753
647.2917
663.1385
685.5007
692.3444
727.1388
732.3055
767.9469
798.0945
826.2185
831.1715
835.6630
879.4239
882.0950
900.1129
908.0893
923.1669
939.9127
950.4412
962.6797
965.4855
982.6135
985.5074
993.7486
1015.7701
1020.4109
1023.3119
1029.6907
1048.6780
1081.4338
1097.4399
1131.3703
1137.6183
1144.1922
1153.6815
1193.3444
1215.2717
1217.8296
1227.0777
1238.2983
1241.9080
1246.6375
1272.4962
1290.3214
1309.9375
1317.1708
1325.5656
1333.5963
1339.7772
1345.7599
1380.1100
1395.2565
1403.7106
1404.6833
1419.4254
1439.0730
1461.9410
1464.2877
1481.8578
1483.8529
1487.5822
1499.9521
1504.6240
1506.7711
1519.2962
1532.4238
1596.9834
1624.6584
1701.9265
3018.7935
3023.1038
3025.9922
3040.3049
3057.4119
3078.4316
3083.0874
3085.4873
3089.6598
3091.4994
3099.3068
3132.6872
3165.1277
3171.9716
3191.8576
3199.1966
3236.8217
3247.9099
3271.2269
3795.8704
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248710
Eh
Energy
Value
Units
HF
-1359.8524871
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85248710
Eh
Energy
Value
Units
HF
-1359.8524871
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91605712
Eh
Energy
Value
Units
HF
-1359.9160571
Eh
Report data
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