GENERAL INFO
Title:
tetraconazole_CONF121_water
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/201373
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:
-2061.67538656
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67538656
Eh
Zero-point correction
0.236452
Eh
Thermal correction to Energy
0.257448
Eh
Thermal correction to Enthalpy
0.258392
Eh
Thermal correction to Gibbs Free Energy
0.181717
Eh
Sum of electronic and zero-point Energies
-2061.438934
Eh
Sum of electronic and thermal Energies
-2061.417939
Eh
Sum of electronic and thermal Enthalpies
-2061.416995
Eh
Sum of electronic and thermal Free Energies
-2061.493670
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.1126
20.5493
26.8890
33.8543
46.0881
55.7283
73.1330
83.1946
87.6525
131.6224
139.5059
165.9338
169.9877
193.0977
212.4995
233.5365
269.3047
285.2194
323.2027
349.3675
373.6873
394.2602
399.7494
411.6814
440.4987
461.3068
485.8782
522.7114
566.7016
568.1684
577.0216
625.7789
656.5367
665.0341
688.4002
692.6739
706.0666
741.5870
779.7951
822.5013
826.7745
844.3050
883.7363
892.3881
905.0844
906.8415
910.8195
970.9606
978.1309
993.1728
1000.3590
1027.3660
1046.2990
1048.4245
1069.5406
1072.1772
1115.5493
1119.3655
1127.0751
1135.0068
1169.8587
1200.1048
1220.8058
1236.9883
1281.5572
1283.3041
1291.0503
1302.7667
1313.2157
1327.6051
1347.9804
1362.4019
1364.1535
1383.2977
1410.9815
1419.8735
1421.8345
1436.8621
1485.4451
1497.5457
1506.9742
1518.8974
1538.2436
1594.5099
1622.3462
3078.8971
3088.7947
3097.4345
3143.9543
3147.4421
3156.3507
3201.3917
3214.2109
3218.1274
3260.6305
3272.8607
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67538656
Eh
Energy
Value
Units
HF
-2061.6753866
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.67538656
Eh
Energy
Value
Units
HF
-2061.6753866
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2061.75985804
Eh
Energy
Value
Units
HF
-2061.759858
Eh
Report data
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