GENERAL INFO
Title:
triticonazole_E_CONF12_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201037
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:
-1359.84450813
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Zero-point correction
0.345119
Eh
Thermal correction to Energy
0.365097
Eh
Thermal correction to Enthalpy
0.366042
Eh
Thermal correction to Gibbs Free Energy
0.295661
Eh
Sum of electronic and zero-point Energies
-1359.499389
Eh
Sum of electronic and thermal Energies
-1359.479411
Eh
Sum of electronic and thermal Enthalpies
-1359.478466
Eh
Sum of electronic and thermal Free Energies
-1359.548848
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.8435
38.5851
57.4213
59.2299
83.7140
90.3657
113.2205
125.8826
157.0479
183.9984
190.7778
237.1413
244.6360
261.4849
271.7623
287.6292
309.9463
321.8970
331.2544
370.4004
385.3972
403.5699
415.7625
422.8608
433.5789
460.2186
462.3842
514.9546
518.2262
565.7793
603.5704
643.4262
652.6304
669.0242
687.9476
691.9147
706.5702
731.7147
748.8086
793.1730
828.9578
829.5957
838.3385
871.4722
874.0320
899.2802
904.4376
914.9555
938.5023
950.3369
959.8745
964.4212
982.3902
985.7623
1000.6148
1010.1127
1015.9594
1025.4387
1031.8438
1060.0310
1084.0052
1094.6075
1134.9122
1138.8490
1143.9166
1156.0124
1197.4284
1209.6549
1222.3866
1229.2099
1229.4640
1236.8885
1254.4551
1270.6233
1290.0879
1299.2685
1317.2235
1326.8133
1332.0184
1341.6967
1349.1058
1388.2009
1396.8405
1401.8330
1407.4815
1418.7212
1437.9963
1464.7865
1476.1976
1482.6368
1484.8473
1487.3624
1502.0838
1505.4662
1510.3149
1516.0299
1530.5570
1599.3446
1625.0057
1701.2932
3019.3030
3024.5384
3026.7401
3046.7938
3068.9740
3079.2671
3086.5461
3089.7747
3090.0903
3090.5177
3103.0608
3104.1122
3158.2018
3168.4553
3194.0760
3197.4207
3248.8002
3261.2692
3271.5918
3815.4619
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Energy
Value
Units
HF
-1359.8445081
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84450813
Eh
Energy
Value
Units
HF
-1359.8445081
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90809474
Eh
Energy
Value
Units
HF
-1359.9080947
Eh
Report data
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