GENERAL INFO
Title:
triticonazole_Z_CONF10_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/200982
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:
-1359.85247934
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247934
Eh
Zero-point correction
0.345032
Eh
Thermal correction to Energy
0.365072
Eh
Thermal correction to Enthalpy
0.366016
Eh
Thermal correction to Gibbs Free Energy
0.294566
Eh
Sum of electronic and zero-point Energies
-1359.507447
Eh
Sum of electronic and thermal Energies
-1359.487407
Eh
Sum of electronic and thermal Enthalpies
-1359.486463
Eh
Sum of electronic and thermal Free Energies
-1359.557914
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.8033
25.9596
39.9246
67.6708
72.9475
86.6868
97.6937
139.8903
163.5017
183.3280
203.8075
230.9230
242.4266
247.9609
269.4666
299.2690
324.0301
330.9676
344.4697
356.8130
378.0483
396.2862
406.8003
419.9971
425.5608
432.1767
479.5953
524.1868
536.9696
569.1578
604.6157
625.9207
647.7825
662.4667
685.0193
691.9120
726.8712
732.3966
768.1758
798.9230
827.4239
830.2942
838.2539
876.4996
882.2457
899.2125
908.7015
926.2050
942.0896
950.2577
962.7113
966.0534
982.4187
986.7006
995.3651
1016.4581
1020.8926
1022.9912
1029.6563
1049.9585
1082.7395
1096.4968
1134.0290
1137.7755
1143.7270
1152.1891
1193.3939
1212.3041
1218.3024
1226.5586
1239.0395
1242.9778
1247.4508
1273.0646
1290.3590
1311.4612
1318.3944
1328.3062
1331.3209
1340.3560
1347.7272
1381.1364
1395.2123
1403.9026
1405.6912
1419.7306
1439.8329
1461.7629
1464.2922
1482.2195
1484.1754
1487.8844
1500.8336
1505.3969
1507.3628
1517.2336
1532.1488
1596.4392
1623.9898
1702.6988
3018.7954
3023.1325
3025.4063
3040.5885
3056.0767
3078.4251
3083.1340
3085.3532
3090.0506
3091.4041
3099.3740
3134.8746
3165.3100
3170.8525
3193.8290
3198.7103
3234.9476
3247.4726
3270.8204
3796.3121
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247934
Eh
Energy
Value
Units
HF
-1359.8524793
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.85247934
Eh
Energy
Value
Units
HF
-1359.8524793
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.91604056
Eh
Energy
Value
Units
HF
-1359.9160406
Eh
Report data
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