GENERAL INFO
Title:
tetraconazole_CONF40_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201280
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:
-2061.67433960
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67433960
Eh
Zero-point correction
0.236366
Eh
Thermal correction to Energy
0.257352
Eh
Thermal correction to Enthalpy
0.258296
Eh
Thermal correction to Gibbs Free Energy
0.181216
Eh
Sum of electronic and zero-point Energies
-2061.437974
Eh
Sum of electronic and thermal Energies
-2061.416988
Eh
Sum of electronic and thermal Enthalpies
-2061.416043
Eh
Sum of electronic and thermal Free Energies
-2061.493124
Eh
IR spectrum
Selected frequency:
.... select ....
Base
12.5384
19.6023
28.9857
30.6727
39.0533
51.4746
74.1686
90.3815
99.6508
126.5411
151.4757
169.8570
177.2485
191.1601
212.5079
243.5884
246.2662
294.7147
321.2525
344.2390
377.3788
385.4740
399.4254
423.2444
444.6031
471.8188
487.0201
539.3805
550.2383
566.9519
580.7870
594.0786
655.0279
664.7026
685.3231
704.2820
726.0707
736.8197
776.0508
804.4546
825.4122
842.7934
882.0474
885.5036
888.9952
902.5163
912.4549
950.2508
972.8999
985.9250
998.6851
1025.9501
1049.1631
1051.5764
1062.6222
1092.8511
1104.1621
1117.4571
1128.4139
1147.6634
1177.0905
1194.3339
1234.5397
1239.8188
1269.0704
1273.3749
1286.8060
1297.9233
1321.4841
1326.9120
1357.6292
1367.2992
1369.8186
1387.3220
1399.4851
1412.5528
1429.0859
1446.8575
1468.4240
1484.4102
1503.8729
1507.7549
1537.0469
1594.4824
1623.4508
3091.0746
3101.3234
3103.4492
3146.3829
3147.7500
3169.8113
3197.4601
3213.4305
3215.1677
3260.2290
3269.7758
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67433960
Eh
Energy
Value
Units
HF
-2061.6743396
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67433960
Eh
Energy
Value
Units
HF
-2061.6743396
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75867137
Eh
Energy
Value
Units
HF
-2061.7586714
Eh
Report data
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