GENERAL INFO
Title:
tetraconazole_CONF122_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201372
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H11Cl2F4N3O
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:
-2061.67506878
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67506878
Eh
Zero-point correction
0.236158
Eh
Thermal correction to Energy
0.257236
Eh
Thermal correction to Enthalpy
0.258181
Eh
Thermal correction to Gibbs Free Energy
0.179856
Eh
Sum of electronic and zero-point Energies
-2061.438910
Eh
Sum of electronic and thermal Energies
-2061.417832
Eh
Sum of electronic and thermal Enthalpies
-2061.416888
Eh
Sum of electronic and thermal Free Energies
-2061.495213
Eh
IR spectrum
Selected frequency:
.... select ....
Base
5.0654
14.6788
25.1125
33.8970
47.4727
49.9547
71.8776
93.0167
97.8354
129.7841
147.0983
164.2629
168.9946
179.1067
214.7157
237.8859
242.9462
278.5021
323.6529
342.4020
379.0653
387.7174
400.4261
416.6131
443.3737
461.6893
493.5525
521.9525
553.3887
572.9540
582.0423
594.1003
652.6369
660.7981
685.5917
698.0117
729.6817
760.0363
775.2801
813.0363
833.1260
842.3914
882.4846
886.8632
892.6782
907.0037
913.2647
954.3630
970.1555
977.9523
1004.5851
1028.1173
1049.4512
1052.6277
1065.3438
1090.9216
1110.9676
1117.9803
1127.4893
1161.1798
1176.3988
1196.0816
1231.9551
1238.1964
1261.6216
1273.3330
1285.6903
1290.8764
1308.3010
1321.8436
1351.8453
1365.0857
1367.7734
1387.7790
1401.9439
1412.8726
1423.0762
1455.4310
1472.3266
1485.7688
1503.5246
1505.6147
1535.9805
1594.0460
1622.6691
3076.4578
3085.1391
3102.5671
3149.8190
3151.0567
3154.5240
3194.7852
3212.1791
3217.1485
3259.9498
3268.6967
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67506878
Eh
Energy
Value
Units
HF
-2061.6750688
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67506878
Eh
Energy
Value
Units
HF
-2061.6750688
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75943680
Eh
Energy
Value
Units
HF
-2061.7594368
Eh
Report data
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