GENERAL INFO
Title:
propiconazole_RR_CONF41_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202467
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C15H17Cl2N3O2
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:
-1817.27159333
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27159333
Eh
Zero-point correction
0.306468
Eh
Thermal correction to Energy
0.326656
Eh
Thermal correction to Enthalpy
0.327600
Eh
Thermal correction to Gibbs Free Energy
0.255158
Eh
Sum of electronic and zero-point Energies
-1816.965125
Eh
Sum of electronic and thermal Energies
-1816.944937
Eh
Sum of electronic and thermal Enthalpies
-1816.943993
Eh
Sum of electronic and thermal Free Energies
-1817.016435
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0350
29.2923
41.2531
55.2012
71.1487
87.3988
89.9257
111.1774
125.6698
159.3930
170.5159
174.7487
188.8852
204.7518
244.3930
263.6314
283.8271
302.7066
335.9861
340.4865
356.9711
394.7767
402.7698
409.8813
460.4044
487.7958
509.1235
525.2243
564.9732
627.1426
665.7690
675.9166
683.8969
692.3659
737.7360
743.2471
756.8689
770.9337
810.9951
834.6025
846.4289
875.5400
886.9454
895.6585
905.1079
905.8951
923.3061
944.0619
988.5527
995.7561
1011.3587
1023.7560
1027.7619
1038.1618
1048.8121
1074.6670
1085.5719
1093.9004
1116.2437
1138.6639
1144.4673
1162.1279
1165.1490
1179.8300
1195.4190
1232.5660
1237.1633
1248.8064
1269.4733
1285.3615
1286.1815
1289.3401
1306.9072
1328.8050
1337.3035
1349.0710
1370.2263
1379.7410
1387.4672
1392.9326
1406.8290
1409.3046
1419.5054
1467.2503
1467.7785
1476.9836
1482.5937
1487.1588
1491.1454
1498.8013
1505.2990
1533.7986
1591.0706
1618.0361
3007.6756
3011.7632
3013.0910
3025.1376
3035.5405
3044.3884
3059.4172
3074.4229
3077.4952
3103.4090
3130.4397
3163.6717
3201.9886
3212.5063
3218.2519
3248.2264
3258.8015
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27159333
Eh
Energy
Value
Units
HF
-1817.2715933
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27159333
Eh
Energy
Value
Units
HF
-1817.2715933
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34253907
Eh
Energy
Value
Units
HF
-1817.3425391
Eh
Report data
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