GENERAL INFO
Title:
penconazole_CONF11_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202664
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H15Cl2N3
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:
-1589.34160361
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34160361
Eh
Zero-point correction
0.262728
Eh
Thermal correction to Energy
0.279975
Eh
Thermal correction to Enthalpy
0.280920
Eh
Thermal correction to Gibbs Free Energy
0.214692
Eh
Sum of electronic and zero-point Energies
-1589.078875
Eh
Sum of electronic and thermal Energies
-1589.061628
Eh
Sum of electronic and thermal Enthalpies
-1589.060684
Eh
Sum of electronic and thermal Free Energies
-1589.126912
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.8150
31.3917
53.1648
66.3823
68.3431
73.3725
110.4719
125.9897
166.5808
172.2207
188.0872
206.4874
255.7403
261.5403
288.8250
332.3434
372.7211
391.3273
400.2291
426.1886
462.6603
504.0955
541.8933
584.6608
659.2769
661.3464
687.7311
706.5842
733.8002
750.1183
765.0172
815.3465
839.2206
868.1445
880.7530
883.4703
901.3650
909.8397
914.2866
974.5638
983.2738
997.4167
1029.1272
1038.7569
1054.5543
1081.3071
1112.4727
1121.0111
1123.7950
1140.8125
1166.9051
1189.2546
1221.0105
1233.4068
1265.2378
1274.3534
1291.1673
1297.5823
1322.4259
1325.1041
1332.6765
1370.4440
1377.1092
1388.8334
1391.8761
1404.2511
1408.4170
1421.7131
1465.8314
1468.7766
1479.8548
1481.6252
1489.0385
1495.0128
1500.4402
1538.2040
1593.1409
1621.1839
3012.4454
3015.3571
3021.0965
3041.1377
3060.4462
3077.3626
3080.7113
3084.2006
3093.8326
3146.7651
3188.0957
3209.4747
3214.5091
3259.4638
3268.7018
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34160361
Eh
Energy
Value
Units
HF
-1589.3416036
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34160361
Eh
Energy
Value
Units
HF
-1589.3416036
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.39643346
Eh
Energy
Value
Units
HF
-1589.3964335
Eh
Report data
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