GENERAL INFO
Title:
triadimenol_RR_CONF10_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201145
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H18ClN3O2
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:
-1319.53672883
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53672883
Eh
Zero-point correction
0.307723
Eh
Thermal correction to Energy
0.327095
Eh
Thermal correction to Enthalpy
0.328039
Eh
Thermal correction to Gibbs Free Energy
0.257844
Eh
Sum of electronic and zero-point Energies
-1319.229006
Eh
Sum of electronic and thermal Energies
-1319.209634
Eh
Sum of electronic and thermal Enthalpies
-1319.208690
Eh
Sum of electronic and thermal Free Energies
-1319.278885
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.1400
24.7273
48.5780
61.0499
70.2649
72.3165
91.8123
122.6942
184.1499
211.1281
230.8780
235.9444
240.4167
250.0173
272.2445
290.0679
301.4357
318.3609
333.0562
350.0622
379.1178
385.4004
405.4866
425.5327
429.3410
481.3128
516.2797
529.1811
553.8032
603.2394
645.2145
668.9205
678.7938
692.5140
711.9347
759.0172
813.8475
819.9508
837.8574
841.7189
879.6612
902.7815
912.9149
942.9921
946.8162
949.9359
953.5524
971.5973
976.5880
1020.0906
1022.5454
1031.1396
1049.2290
1065.0092
1071.1599
1091.4806
1100.2916
1139.7899
1144.5242
1193.2400
1206.1705
1208.3140
1218.5525
1235.7947
1243.1529
1258.6369
1264.2123
1294.8235
1321.1088
1332.8732
1345.1579
1362.9445
1388.8535
1397.3700
1400.9611
1403.3661
1428.6402
1433.5641
1437.7690
1474.7883
1478.2163
1482.9864
1488.0594
1496.9122
1502.7162
1513.0315
1517.8904
1529.7656
1619.7057
1629.4161
3015.1069
3017.5008
3020.4246
3026.9852
3076.2883
3079.9234
3082.3820
3091.7699
3094.7701
3104.5785
3121.1464
3191.0914
3197.1118
3205.1696
3217.6989
3248.8917
3263.1438
3837.8543
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53672883
Eh
Energy
Value
Units
HF
-1319.5367288
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.53672883
Eh
Energy
Value
Units
HF
-1319.5367288
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1319.59925716
Eh
Energy
Value
Units
HF
-1319.5992572
Eh
Report data
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