GENERAL INFO
Title:
propiconazole_RR_CONF24_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202479
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:
-1817.27210608
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27210608
Eh
Zero-point correction
0.306586
Eh
Thermal correction to Energy
0.326796
Eh
Thermal correction to Enthalpy
0.327740
Eh
Thermal correction to Gibbs Free Energy
0.255122
Eh
Sum of electronic and zero-point Energies
-1816.965520
Eh
Sum of electronic and thermal Energies
-1816.945310
Eh
Sum of electronic and thermal Enthalpies
-1816.944366
Eh
Sum of electronic and thermal Free Energies
-1817.016984
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.4852
30.8066
38.3366
50.0274
73.0282
84.1089
90.3260
105.0738
126.5722
160.6253
170.8218
176.0415
182.1081
207.2347
228.1184
258.9211
284.6322
299.1260
339.9628
343.8453
365.6509
395.0777
402.3466
412.2568
463.7694
486.4974
510.3580
529.9344
565.8771
627.3628
663.4949
681.7317
691.9597
709.3585
731.0436
742.6513
764.9057
778.1209
811.6485
842.2553
859.7667
874.0429
884.5313
888.3550
897.3077
902.6189
917.6839
944.8216
986.7911
993.8216
1014.1061
1018.0424
1032.4016
1042.4000
1055.4757
1066.3409
1081.9494
1086.8745
1117.1685
1136.3812
1144.1613
1163.3758
1169.0875
1177.9053
1206.2913
1232.3341
1236.4036
1249.8579
1272.5342
1285.9250
1289.2935
1292.4893
1307.5617
1332.7580
1337.4950
1350.4490
1368.9600
1377.6593
1387.8129
1395.7167
1407.4472
1409.2598
1418.3003
1465.6246
1466.8868
1477.3031
1482.7267
1487.0123
1493.0241
1499.4206
1514.0789
1534.2962
1592.2125
1618.8380
3005.9644
3011.1468
3011.4666
3036.3780
3038.7263
3053.2146
3063.6287
3075.5980
3077.2098
3100.8590
3124.2888
3160.7716
3199.7383
3211.4269
3212.7592
3248.4825
3257.2077
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27210608
Eh
Energy
Value
Units
HF
-1817.2721061
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27210608
Eh
Energy
Value
Units
HF
-1817.2721061
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34308606
Eh
Energy
Value
Units
HF
-1817.3430861
Eh
Report data
This HTML file