GENERAL INFO
Title:
propiconazole_RR_CONF143_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202510
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:
-1817.27203306
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27203306
Eh
Zero-point correction
0.306222
Eh
Thermal correction to Energy
0.326631
Eh
Thermal correction to Enthalpy
0.327575
Eh
Thermal correction to Gibbs Free Energy
0.253446
Eh
Sum of electronic and zero-point Energies
-1816.965811
Eh
Sum of electronic and thermal Energies
-1816.945402
Eh
Sum of electronic and thermal Enthalpies
-1816.944458
Eh
Sum of electronic and thermal Free Energies
-1817.018587
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.5962
23.1902
33.2262
38.7255
54.0649
69.7168
73.2075
100.9464
137.1757
148.0762
164.3781
171.8460
182.7822
201.5625
244.1894
256.7162
286.8488
299.7426
318.5887
345.9350
374.2436
393.6172
402.0699
450.0104
464.0146
471.7098
502.8591
525.6776
573.0375
619.9716
641.1922
669.7644
678.5782
691.4141
714.8264
746.9627
771.6490
793.4987
812.7717
839.1470
855.3395
875.3236
876.4015
885.4179
898.5185
904.3231
918.7274
949.7475
977.8372
985.6476
1010.6440
1016.7067
1023.8289
1028.6925
1055.6386
1067.9740
1071.6748
1113.1524
1117.9246
1142.8328
1144.7710
1147.1720
1163.0851
1178.0233
1205.3107
1224.3295
1230.3544
1246.7763
1266.2143
1288.4714
1289.1771
1294.6344
1307.7791
1329.9027
1340.2509
1362.9571
1374.1700
1381.4279
1389.9343
1395.1867
1405.9558
1411.1845
1433.8040
1459.4940
1463.7767
1477.1043
1478.5391
1488.2711
1492.5916
1498.0894
1499.8900
1533.0923
1590.8637
1618.8489
3012.0382
3014.1683
3020.1040
3023.0261
3035.8751
3048.2881
3060.6681
3075.0552
3086.8862
3106.6921
3127.3812
3164.2367
3201.6722
3214.6151
3218.9086
3248.2075
3266.6689
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27203306
Eh
Energy
Value
Units
HF
-1817.2720331
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27203306
Eh
Energy
Value
Units
HF
-1817.2720331
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34281566
Eh
Energy
Value
Units
HF
-1817.3428157
Eh
Report data
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