GENERAL INFO
Title:
triticonazole_E_CONF31_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201029
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:
-1359.84450816
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
Eh
Zero-point correction
0.345118
Eh
Thermal correction to Energy
0.365097
Eh
Thermal correction to Enthalpy
0.366041
Eh
Thermal correction to Gibbs Free Energy
0.295657
Eh
Sum of electronic and zero-point Energies
-1359.499390
Eh
Sum of electronic and thermal Energies
-1359.479411
Eh
Sum of electronic and thermal Enthalpies
-1359.478467
Eh
Sum of electronic and thermal Free Energies
-1359.548851
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8068
38.6629
57.3885
59.2406
83.6664
90.3514
113.2198
125.7919
157.0509
184.0054
190.7535
237.1146
244.5942
261.4759
271.7350
287.6135
309.9420
321.8493
331.2618
370.3845
385.3922
403.5840
415.6551
422.8484
433.4673
460.2038
462.3590
514.9512
518.2183
565.7886
603.5525
643.4310
652.6336
669.0505
687.9423
691.9171
706.5673
731.7210
748.8004
793.1691
828.9855
829.6178
838.3329
871.4677
874.0445
899.2768
904.4333
914.9744
938.4961
950.3057
959.8687
964.4526
982.4142
985.7606
1000.5865
1010.0960
1015.9510
1025.4444
1031.8706
1060.0101
1083.9887
1094.6250
1134.8997
1138.8601
1143.9146
1156.0325
1197.4351
1209.6691
1222.3912
1229.2117
1229.4670
1236.8911
1254.4600
1270.6298
1290.0775
1299.2349
1317.2117
1326.7849
1332.0053
1341.6773
1349.1120
1388.2195
1396.8042
1401.8301
1407.4837
1418.7081
1438.0086
1464.7660
1476.1943
1482.6299
1484.8365
1487.3611
1502.0631
1505.4522
1510.2773
1516.0342
1530.5830
1599.3399
1625.0073
1701.3610
3019.3312
3024.5620
3026.7261
3046.8238
3069.0271
3079.2887
3086.5923
3089.8201
3090.1352
3090.5413
3103.0591
3104.0485
3158.1984
3168.4431
3194.0891
3197.4225
3248.8135
3261.2215
3271.4656
3815.4677
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450816
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90809556
Eh
Energy
Value
Units
HF
-1359.9080956
Eh
Report data
This HTML file