GENERAL INFO
Title:
triticonazole_E_CONF4_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201025
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:
-1359.84280634
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84280634
Eh
Zero-point correction
0.344524
Eh
Thermal correction to Energy
0.364613
Eh
Thermal correction to Enthalpy
0.365557
Eh
Thermal correction to Gibbs Free Energy
0.294810
Eh
Sum of electronic and zero-point Energies
-1359.498282
Eh
Sum of electronic and thermal Energies
-1359.478193
Eh
Sum of electronic and thermal Enthalpies
-1359.477249
Eh
Sum of electronic and thermal Free Energies
-1359.547996
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.2632
37.6431
47.9395
61.0328
78.4032
92.2548
98.8698
125.3078
143.1739
173.7370
188.2263
235.0750
244.1643
265.1538
272.7524
290.7420
304.2166
325.3833
328.5832
373.6954
377.4353
405.1282
411.7140
419.1000
453.3690
459.2290
486.0814
491.6111
518.3076
562.4333
598.9481
640.9720
652.9586
661.3536
679.4258
690.8364
708.8458
733.3492
749.0004
782.7649
823.8151
837.8869
845.5462
858.8908
877.9105
893.8349
900.0054
907.7889
934.9254
952.4271
959.4153
969.1606
981.0340
988.6695
998.3828
1007.2334
1016.8994
1026.2350
1033.1431
1065.3322
1090.0790
1092.2170
1130.3021
1135.7021
1145.3905
1148.4189
1197.0965
1203.4912
1215.1681
1229.1292
1232.4064
1241.4413
1252.8861
1263.3134
1291.9987
1295.3249
1307.0002
1320.8565
1324.2476
1340.6663
1346.9223
1373.0334
1386.8360
1396.3818
1405.9947
1419.4463
1420.8364
1464.9036
1466.7980
1477.3554
1483.4017
1484.3914
1498.5529
1502.2084
1507.8445
1513.3092
1532.9893
1597.5825
1624.5802
1723.6763
3021.4883
3028.0126
3034.6422
3048.0155
3069.4035
3081.1537
3087.9698
3088.5918
3091.2679
3099.2407
3101.0918
3105.1247
3157.4337
3183.3315
3187.2108
3199.7699
3201.5325
3247.0783
3259.0077
3790.1119
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84280634
Eh
Energy
Value
Units
HF
-1359.8428063
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.84280634
Eh
Energy
Value
Units
HF
-1359.8428063
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1359.90655538
Eh
Energy
Value
Units
HF
-1359.9065554
Eh
Report data
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