GENERAL INFO
Title:
propiconazole_RR_CONF92_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202434
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:
-1817.27088666
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27088666
Eh
Zero-point correction
0.306520
Eh
Thermal correction to Energy
0.326726
Eh
Thermal correction to Enthalpy
0.327670
Eh
Thermal correction to Gibbs Free Energy
0.255545
Eh
Sum of electronic and zero-point Energies
-1816.964367
Eh
Sum of electronic and thermal Energies
-1816.944161
Eh
Sum of electronic and thermal Enthalpies
-1816.943217
Eh
Sum of electronic and thermal Free Energies
-1817.015342
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.6873
30.0504
44.6226
58.2042
67.8920
78.3251
92.1972
112.1565
144.7522
154.4763
164.4381
168.2123
176.2985
201.5211
246.3133
255.4212
260.0351
289.5432
330.1745
342.5286
371.7015
389.9456
400.8936
433.9784
463.4221
470.9323
499.2151
523.2005
575.5477
639.3075
670.0657
680.0286
691.3049
716.5167
741.6537
748.2280
776.8656
795.0542
808.6261
840.7770
861.3155
875.2223
877.6577
884.3611
901.6289
912.7708
925.8757
948.3297
969.2517
981.1109
986.4134
1011.1447
1021.2832
1027.0815
1054.6933
1057.4586
1075.1687
1086.9222
1115.8331
1128.3855
1141.0554
1148.9269
1167.9419
1178.1527
1205.3843
1225.7879
1232.0190
1245.0660
1263.3942
1284.4117
1287.9991
1296.7718
1307.2738
1325.8619
1335.0654
1349.4433
1375.1983
1384.9191
1388.0016
1395.1549
1405.0884
1408.3531
1409.4689
1458.8980
1473.0036
1479.7132
1483.3797
1486.1502
1492.9008
1498.4643
1520.4952
1531.7546
1591.8427
1619.7226
3008.6958
3012.9030
3022.9222
3035.9337
3048.8245
3061.4609
3075.6070
3078.2976
3083.7227
3097.9358
3124.4721
3168.0805
3202.4229
3211.1966
3219.1058
3248.9241
3265.0203
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27088666
Eh
Energy
Value
Units
HF
-1817.2708867
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.27088666
Eh
Energy
Value
Units
HF
-1817.2708867
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.34190073
Eh
Energy
Value
Units
HF
-1817.3419007
Eh
Report data
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