GENERAL INFO
Title:
propiconazole_RR_CONF177_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202383
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
Water
Eps= 78.355300
Eps(inf)= 1.777849
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26462103
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26462103
Eh
Zero-point correction
0.306633
Eh
Thermal correction to Energy
0.326850
Eh
Thermal correction to Enthalpy
0.327794
Eh
Thermal correction to Gibbs Free Energy
0.255423
Eh
Sum of electronic and zero-point Energies
-1816.957988
Eh
Sum of electronic and thermal Energies
-1816.937771
Eh
Sum of electronic and thermal Enthalpies
-1816.936827
Eh
Sum of electronic and thermal Free Energies
-1817.009198
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.9298
34.6458
44.1898
50.0336
63.5489
77.8650
96.6042
116.5854
129.4727
145.8932
168.1515
169.9707
179.4735
202.3407
240.0884
257.5698
265.7351
301.0514
339.8094
348.3969
377.7481
400.9831
408.3544
451.9866
460.4451
465.1818
509.8954
528.3327
578.6681
624.8056
641.8270
670.8018
677.0462
688.8429
714.8628
743.7565
779.6651
792.5204
816.5351
840.2560
867.9450
876.2626
887.3871
889.2960
892.7198
907.5433
915.2747
919.8378
976.7855
984.9777
997.9313
1018.5875
1025.0479
1029.8188
1046.3442
1056.7097
1075.5186
1097.5302
1116.6735
1125.8920
1143.1167
1161.0429
1164.8061
1176.8395
1207.1975
1228.6944
1234.6416
1242.7650
1268.7416
1284.4473
1288.3490
1288.9075
1307.3838
1329.4955
1347.4064
1354.8795
1373.3134
1386.4719
1389.1786
1397.8961
1406.9977
1408.3316
1432.5949
1460.1749
1475.1943
1478.3410
1482.0525
1486.1911
1493.3009
1495.7265
1496.2053
1537.1980
1591.7188
1619.2719
3017.4164
3017.8588
3024.0152
3031.8654
3047.4724
3050.0605
3070.1932
3079.2223
3086.0808
3106.5607
3138.2839
3173.8115
3205.1226
3216.5086
3217.8868
3261.7725
3280.4627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26462103
Eh
Energy
Value
Units
HF
-1817.264621
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.26462103
Eh
Energy
Value
Units
HF
-1817.264621
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1817.33512362
Eh
Energy
Value
Units
HF
-1817.3351236
Eh
Report data
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