GENERAL INFO
Title:
penconazole_CONF13_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202662
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:
-1589.34231523
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34231523
Eh
Zero-point correction
0.263080
Eh
Thermal correction to Energy
0.280067
Eh
Thermal correction to Enthalpy
0.281011
Eh
Thermal correction to Gibbs Free Energy
0.215868
Eh
Sum of electronic and zero-point Energies
-1589.079235
Eh
Sum of electronic and thermal Energies
-1589.062248
Eh
Sum of electronic and thermal Enthalpies
-1589.061304
Eh
Sum of electronic and thermal Free Energies
-1589.126447
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.5690
33.3494
41.9037
63.2905
86.3206
90.9718
114.7302
145.5794
170.4527
175.7343
200.2411
217.9424
254.6651
284.5707
299.5117
338.9330
378.3321
398.1905
415.3039
433.7910
456.4496
527.5512
572.3734
597.6783
632.7898
660.2880
686.5124
690.2524
721.5317
761.6221
778.3281
817.7800
839.1260
883.3997
890.0958
893.7351
903.8723
914.2122
921.6982
932.1556
979.5695
984.9934
1030.1171
1046.6850
1052.0373
1074.8837
1110.5739
1122.2262
1128.1260
1129.8170
1176.3966
1198.4896
1228.6878
1234.0436
1256.8766
1270.1507
1285.6807
1298.5245
1312.9315
1328.3353
1331.8826
1336.9584
1378.1631
1391.0501
1400.9652
1403.0774
1406.4621
1416.6049
1464.4964
1472.7671
1481.1661
1487.2392
1489.8121
1499.2614
1510.3212
1536.7705
1593.4136
1621.4510
3012.0144
3014.2981
3024.4326
3041.4286
3057.3773
3069.7766
3076.9635
3079.7377
3085.7753
3140.3725
3195.1885
3210.4473
3215.9143
3260.5124
3272.8896
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34231523
Eh
Energy
Value
Units
HF
-1589.3423152
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.34231523
Eh
Energy
Value
Units
HF
-1589.3423152
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.39699634
Eh
Energy
Value
Units
HF
-1589.3969963
Eh
Report data
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