GENERAL INFO
Title:
tetraconazole_CONF119_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201375
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:
-2061.67619010
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67619010
Eh
Zero-point correction
0.236244
Eh
Thermal correction to Energy
0.257258
Eh
Thermal correction to Enthalpy
0.258202
Eh
Thermal correction to Gibbs Free Energy
0.181290
Eh
Sum of electronic and zero-point Energies
-2061.439946
Eh
Sum of electronic and thermal Energies
-2061.418932
Eh
Sum of electronic and thermal Enthalpies
-2061.417988
Eh
Sum of electronic and thermal Free Energies
-2061.494901
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.0649
20.7086
26.7016
30.8248
36.0550
56.0101
69.5505
84.0594
95.8234
133.7048
151.1301
162.1846
170.5620
200.0640
209.0864
216.0098
239.8743
315.9166
347.8043
350.8515
381.8321
394.9405
399.1863
413.1656
417.6966
454.3796
507.6856
526.8856
561.0902
574.0946
577.2584
598.8189
657.6701
660.2371
687.6445
693.9408
708.3189
737.6899
769.4332
803.4699
824.8432
853.8178
882.4646
889.7576
905.1814
910.6699
930.5545
954.4417
982.9319
990.8481
1002.8657
1025.6673
1038.0380
1046.3820
1057.3970
1063.4644
1110.6750
1117.9062
1124.0974
1140.4262
1171.4322
1201.9069
1224.8020
1234.6200
1275.3990
1281.9974
1293.0402
1303.2221
1316.6537
1329.5737
1331.2537
1363.9606
1371.3122
1394.7776
1404.0947
1417.8198
1425.9171
1430.1281
1486.5797
1493.0866
1499.9949
1505.9529
1535.2627
1595.3367
1624.3441
3084.7593
3087.7991
3092.2816
3144.6196
3145.9931
3149.5135
3203.4179
3214.9665
3217.3131
3261.5406
3273.7275
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67619010
Eh
Energy
Value
Units
HF
-2061.6761901
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67619010
Eh
Energy
Value
Units
HF
-2061.6761901
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.76053598
Eh
Energy
Value
Units
HF
-2061.760536
Eh
Report data
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