GENERAL INFO
Title:
penconazole_CONF13_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/202722
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
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32501752
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32501752
Eh
Zero-point correction
0.263329
Eh
Thermal correction to Energy
0.280336
Eh
Thermal correction to Enthalpy
0.281280
Eh
Thermal correction to Gibbs Free Energy
0.215866
Eh
Sum of electronic and zero-point Energies
-1589.061689
Eh
Sum of electronic and thermal Energies
-1589.044682
Eh
Sum of electronic and thermal Enthalpies
-1589.043737
Eh
Sum of electronic and thermal Free Energies
-1589.109152
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.3980
31.2221
43.4906
62.2022
81.0762
87.2216
116.1316
147.3417
169.2109
176.1702
197.0838
217.2610
252.5453
277.9499
298.5122
337.7920
380.9160
399.1171
413.5654
434.1007
455.4738
529.8926
570.3344
600.7356
639.4975
663.2351
691.2142
694.8053
724.6588
761.5159
782.2542
821.3203
836.5019
854.9713
883.0289
891.9340
898.0145
924.6575
935.6085
970.6004
971.3313
984.8971
1031.4566
1047.9600
1056.2543
1078.1679
1114.4814
1125.8213
1131.3439
1160.6499
1174.4270
1198.1208
1222.7227
1236.0764
1259.9336
1274.4358
1295.1979
1305.1643
1316.4686
1337.7174
1341.7419
1345.0600
1383.9262
1390.3557
1400.6963
1410.3446
1417.8844
1419.7891
1456.9743
1490.0780
1496.7045
1501.3055
1502.2427
1506.8052
1516.8023
1537.2698
1595.9061
1628.0130
3006.9003
3015.1265
3017.0011
3037.9045
3049.4182
3057.2853
3063.4007
3081.6542
3088.3068
3127.6886
3187.3681
3206.7718
3215.0793
3244.8099
3249.2466
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32501752
Eh
Energy
Value
Units
HF
-1589.3250175
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.32501752
Eh
Energy
Value
Units
HF
-1589.3250175
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1589.38087673
Eh
Energy
Value
Units
HF
-1589.3808767
Eh
Report data
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