GENERAL INFO
Title:
tetraconazole_CONF12_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201374
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:
-2061.67479273
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67479273
Eh
Zero-point correction
0.236240
Eh
Thermal correction to Energy
0.257232
Eh
Thermal correction to Enthalpy
0.258176
Eh
Thermal correction to Gibbs Free Energy
0.181319
Eh
Sum of electronic and zero-point Energies
-2061.438553
Eh
Sum of electronic and thermal Energies
-2061.417561
Eh
Sum of electronic and thermal Enthalpies
-2061.416617
Eh
Sum of electronic and thermal Free Energies
-2061.493474
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.1845
20.9060
23.6900
32.0741
45.2446
51.7637
72.0846
88.1921
98.7097
127.4986
147.4800
163.5417
172.2808
190.8136
211.0216
218.5436
254.2779
330.3492
343.9658
350.3741
368.4957
387.1654
399.8509
417.6507
427.2446
460.2888
517.9402
527.7091
556.0185
576.7801
579.7445
603.2181
634.1370
659.1275
684.4542
690.7300
717.7423
722.5339
762.8101
804.6138
820.0990
845.8226
886.4758
888.5017
910.9346
911.9832
917.4437
972.1877
983.3730
990.1277
1002.6757
1018.1524
1032.9393
1047.9785
1054.8564
1069.2636
1104.2443
1117.7101
1124.3634
1129.8706
1174.7333
1195.1720
1234.6022
1243.0998
1267.0093
1287.3783
1291.5011
1299.0430
1308.6348
1327.2291
1337.1937
1360.1002
1376.2715
1399.2105
1406.2703
1412.2251
1422.1133
1434.1682
1474.9972
1484.3391
1502.5909
1514.1245
1538.2285
1595.3530
1623.9083
3088.9176
3096.0206
3100.6763
3144.1259
3144.2813
3171.8631
3195.7342
3211.9257
3216.4638
3261.1080
3271.4544
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67479273
Eh
Energy
Value
Units
HF
-2061.6747927
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67479273
Eh
Energy
Value
Units
HF
-2061.6747927
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75899328
Eh
Energy
Value
Units
HF
-2061.7589933
Eh
Report data
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