GENERAL INFO
Title:
triticonazole_E_CONF14_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201035
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:
-1359.84450820
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450820
Eh
Zero-point correction
0.345124
Eh
Thermal correction to Energy
0.365100
Eh
Thermal correction to Enthalpy
0.366044
Eh
Thermal correction to Gibbs Free Energy
0.295694
Eh
Sum of electronic and zero-point Energies
-1359.499384
Eh
Sum of electronic and thermal Energies
-1359.479408
Eh
Sum of electronic and thermal Enthalpies
-1359.478464
Eh
Sum of electronic and thermal Free Energies
-1359.548814
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.0658
39.0114
57.4639
59.3299
83.8968
90.3575
113.3670
125.9322
157.0748
184.0344
190.7860
237.1543
244.7046
261.5118
271.8170
287.6247
309.9778
321.9661
331.2587
370.4024
385.3984
403.6061
415.5458
422.8489
433.2245
460.2519
462.4216
514.9807
518.2770
565.8002
603.5750
643.4348
652.6366
669.0359
687.9688
691.9225
706.5864
731.7627
748.8374
793.1824
829.0809
829.6971
838.3611
871.4850
873.9612
899.3305
904.4049
914.9854
938.5230
950.3190
959.9044
964.5582
982.4962
985.7964
1000.6161
1010.1312
1015.9934
1025.4482
1031.8284
1060.0306
1083.9692
1094.6355
1134.9221
1138.8835
1143.9076
1156.0249
1197.4440
1209.7041
1222.3943
1229.2165
1229.4675
1236.8851
1254.4614
1270.6333
1290.0777
1299.2711
1317.2194
1326.8083
1332.0209
1341.7067
1349.1047
1388.2030
1396.8466
1401.8626
1407.5134
1418.7418
1438.0408
1464.7820
1476.2222
1482.6573
1484.8654
1487.3846
1502.1147
1505.4956
1510.3300
1516.0455
1530.5679
1599.3311
1625.0020
1701.3199
3019.3043
3024.5396
3026.7201
3046.7770
3068.9741
3079.2590
3086.5509
3089.7665
3090.0982
3090.5012
3103.0484
3104.0443
3158.1819
3168.4266
3194.0763
3197.4104
3248.8208
3261.2351
3271.6492
3815.4639
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450820
Eh
Energy
Value
Units
HF
-1359.8445082
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450820
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:
-1359.90809481
Eh
Energy
Value
Units
HF
-1359.9080948
Eh
Report data
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