GENERAL INFO
Title:
triticonazole_E_CONF36_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201026
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:
-1359.84450803
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450803
Eh
Zero-point correction
0.345132
Eh
Thermal correction to Energy
0.365104
Eh
Thermal correction to Enthalpy
0.366048
Eh
Thermal correction to Gibbs Free Energy
0.295703
Eh
Sum of electronic and zero-point Energies
-1359.499377
Eh
Sum of electronic and thermal Energies
-1359.479404
Eh
Sum of electronic and thermal Enthalpies
-1359.478460
Eh
Sum of electronic and thermal Free Energies
-1359.548805
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.9877
39.1408
57.4856
59.3766
83.8211
90.4273
113.4448
125.9961
157.0671
183.9851
190.7631
237.1854
244.7229
261.5268
271.8381
287.6275
309.9820
321.8282
331.4707
370.4147
385.3987
403.5377
416.8396
423.0112
435.4136
460.1680
462.3871
514.9887
518.3274
565.7839
603.6071
643.4272
652.6268
669.0009
687.9689
691.9103
706.5444
731.7666
748.7742
793.1529
829.1077
829.7437
838.3508
871.4883
874.0950
899.3502
904.4561
914.9463
938.4874
950.2346
959.8477
964.6038
982.5213
985.7517
1000.6357
1010.1599
1015.9341
1025.4300
1031.8084
1060.1233
1084.0233
1094.5436
1134.8952
1138.8465
1143.8909
1155.9928
1197.4352
1209.6612
1222.3858
1229.2162
1229.4443
1236.9117
1254.4411
1270.5842
1290.0127
1299.3137
1317.2130
1326.9447
1332.1236
1341.6710
1349.1391
1388.1986
1396.8642
1401.8573
1407.4833
1418.7555
1438.0165
1464.8040
1476.1736
1482.6507
1484.8276
1487.4141
1502.2074
1505.4254
1510.3797
1516.0087
1530.5566
1599.3251
1624.9448
1701.2168
3019.2813
3024.4978
3026.7867
3046.7624
3068.9066
3079.2429
3086.4890
3089.7414
3090.0268
3090.5120
3102.9918
3103.9522
3158.1629
3168.3949
3194.1067
3197.4445
3248.7899
3261.2452
3271.8248
3815.4560
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450803
Eh
Energy
Value
Units
HF
-1359.844508
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450803
Eh
Energy
Value
Units
HF
-1359.844508
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90809262
Eh
Energy
Value
Units
HF
-1359.9080926
Eh
Report data
This HTML file