GENERAL INFO
Title:
tetraconazole_CONF91_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201206
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:
-2061.67482014
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482014
Eh
Zero-point correction
0.236320
Eh
Thermal correction to Energy
0.257279
Eh
Thermal correction to Enthalpy
0.258223
Eh
Thermal correction to Gibbs Free Energy
0.181770
Eh
Sum of electronic and zero-point Energies
-2061.438500
Eh
Sum of electronic and thermal Energies
-2061.417542
Eh
Sum of electronic and thermal Enthalpies
-2061.416597
Eh
Sum of electronic and thermal Free Energies
-2061.493050
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.5916
22.4365
26.4917
33.1558
48.5575
52.4105
72.5231
90.6677
99.9481
129.6024
145.1796
160.1284
169.9551
190.9477
212.3374
219.5347
255.3313
329.4827
343.7763
350.5457
368.4933
392.9498
399.7959
417.3381
426.5855
461.6278
517.7917
524.0463
559.3713
576.6521
579.5496
603.3511
634.8617
659.4917
684.0657
690.5261
717.5044
724.2805
763.7112
804.2408
824.5776
846.8857
879.0031
891.2188
907.8843
912.1528
916.1846
975.6615
986.8345
990.3380
1002.8426
1018.1332
1032.5738
1047.8447
1055.3729
1069.2299
1103.9592
1117.3662
1125.3719
1130.0689
1178.6280
1197.4222
1234.1133
1241.6322
1268.7758
1287.0441
1292.2412
1300.7032
1313.6430
1327.5593
1336.9622
1358.4835
1375.2204
1397.8445
1405.4805
1413.5583
1421.2003
1434.3361
1474.8420
1482.7496
1503.7691
1516.6744
1538.4058
1595.8289
1624.5568
3088.2187
3099.2043
3101.8755
3142.7317
3143.8900
3170.6957
3194.2975
3212.7525
3214.0012
3260.9137
3272.9564
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482014
Eh
Energy
Value
Units
HF
-2061.6748201
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67482014
Eh
Energy
Value
Units
HF
-2061.6748201
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75901611
Eh
Energy
Value
Units
HF
-2061.7590161
Eh
Report data
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