GENERAL INFO
Title:
penconazole_CONF25_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202654
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:
-1589.34092999
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34092999
Eh
Zero-point correction
0.262693
Eh
Thermal correction to Energy
0.279982
Eh
Thermal correction to Enthalpy
0.280926
Eh
Thermal correction to Gibbs Free Energy
0.213945
Eh
Sum of electronic and zero-point Energies
-1589.078237
Eh
Sum of electronic and thermal Energies
-1589.060948
Eh
Sum of electronic and thermal Enthalpies
-1589.060004
Eh
Sum of electronic and thermal Free Energies
-1589.126985
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.0604
27.7460
38.3379
48.5783
59.0438
84.2078
109.5607
137.2912
152.8980
170.8252
191.8896
206.0309
253.1571
264.7798
291.2529
349.7896
368.7944
393.9747
409.7470
431.4973
463.2213
499.7116
544.1075
582.4239
651.4801
662.4579
687.2733
695.2905
727.6648
763.9952
779.8118
818.9105
842.2528
869.7628
880.2143
887.4356
901.9339
904.5348
921.8160
929.0650
982.3043
1013.0201
1032.4788
1051.7304
1059.4262
1074.3823
1114.8221
1118.0594
1129.0391
1131.5316
1168.8166
1207.0502
1219.0940
1232.6311
1250.9402
1276.1811
1295.5857
1300.7330
1313.6429
1330.4538
1335.4641
1360.6898
1369.3255
1394.0588
1399.3431
1403.9655
1407.3627
1417.9397
1462.2086
1471.2340
1480.8696
1485.2831
1491.9352
1497.7030
1504.2704
1537.0431
1593.6323
1622.1418
3010.9295
3014.0415
3020.8782
3036.9625
3059.4276
3075.4292
3079.4276
3082.5765
3086.2151
3144.2127
3186.8386
3209.5659
3215.2972
3261.1282
3268.5844
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34092999
Eh
Energy
Value
Units
HF
-1589.34093
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34092999
Eh
Energy
Value
Units
HF
-1589.34093
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.39586967
Eh
Energy
Value
Units
HF
-1589.3958697
Eh
Report data
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