GENERAL INFO
Title:
propiconazole_RR_CONF80_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202443
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:
-1817.27008830
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27008830
Eh
Zero-point correction
0.306461
Eh
Thermal correction to Energy
0.326808
Eh
Thermal correction to Enthalpy
0.327753
Eh
Thermal correction to Gibbs Free Energy
0.254223
Eh
Sum of electronic and zero-point Energies
-1816.963627
Eh
Sum of electronic and thermal Energies
-1816.943280
Eh
Sum of electronic and thermal Enthalpies
-1816.942336
Eh
Sum of electronic and thermal Free Energies
-1817.015866
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.6978
29.4546
30.6723
37.2472
53.4205
65.5161
91.4335
101.9800
133.3083
145.5171
167.9536
174.9785
187.4671
204.6643
228.0595
260.4453
276.8646
293.1941
325.2647
367.9025
373.9039
400.9428
402.2895
416.1859
458.1059
482.3465
503.7669
516.2130
574.2292
640.8293
669.8168
678.4233
690.5342
717.8648
736.3684
745.4883
765.3888
793.4636
810.4408
838.5838
861.6374
875.4045
875.7643
884.0926
884.2293
902.1243
926.6548
946.9056
968.6838
980.8996
987.0893
1001.9879
1022.7849
1027.5368
1060.3241
1064.1793
1071.3337
1080.8804
1117.1765
1130.3906
1141.3274
1148.8236
1162.4035
1177.7434
1203.5195
1224.4419
1229.2178
1240.2014
1257.6251
1287.9323
1288.9309
1299.1960
1307.4887
1332.8328
1344.0130
1356.7916
1377.0164
1381.6494
1387.9327
1393.3466
1406.9252
1412.2068
1416.3476
1462.9785
1478.3673
1478.7176
1480.6427
1490.3739
1493.4782
1497.0937
1517.5149
1533.1380
1592.0580
1619.2881
3015.6496
3017.2402
3024.2864
3046.1230
3047.7923
3064.5668
3077.3732
3082.4609
3103.5763
3107.2414
3120.0602
3164.8738
3201.7512
3212.6444
3216.9839
3247.7470
3265.7853
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27008830
Eh
Energy
Value
Units
HF
-1817.2700883
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27008830
Eh
Energy
Value
Units
HF
-1817.2700883
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34101741
Eh
Energy
Value
Units
HF
-1817.3410174
Eh
Report data
This HTML file