GENERAL INFO
Title:
azaconazole_CONF17_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205522
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C12H11Cl2N3O2
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
n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28036625
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28036625
Eh
Zero-point correction
0.221968
Eh
Thermal correction to Energy
0.238212
Eh
Thermal correction to Enthalpy
0.239156
Eh
Thermal correction to Gibbs Free Energy
0.175487
Eh
Sum of electronic and zero-point Energies
-1699.058398
Eh
Sum of electronic and thermal Energies
-1699.042154
Eh
Sum of electronic and thermal Enthalpies
-1699.041210
Eh
Sum of electronic and thermal Free Energies
-1699.104879
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.2582
33.9845
51.4152
56.6781
82.7515
96.2185
147.9079
153.0855
170.2191
186.1294
202.6554
262.5353
293.1189
301.0603
334.7490
378.3899
391.8941
403.8824
462.5304
505.5933
519.9417
576.6404
642.4700
669.8697
676.5259
682.0698
691.7066
716.3748
745.3784
791.8395
813.1863
842.8827
861.1242
873.5195
889.8232
896.2620
899.3726
944.8549
957.9347
975.6558
986.8794
1021.1816
1024.8498
1035.8069
1058.9537
1074.3273
1118.1110
1140.9608
1148.4758
1165.8022
1194.8565
1207.5902
1218.5184
1229.2050
1231.8492
1254.4155
1286.3247
1289.1474
1307.6911
1336.3163
1371.2958
1383.5229
1393.0818
1398.7609
1407.8758
1456.3275
1479.9697
1492.1034
1505.4269
1516.3309
1532.1234
1591.2684
1618.5577
3034.0251
3050.8049
3102.1792
3106.3337
3134.9944
3171.7108
3202.3965
3213.9987
3215.8179
3247.5505
3267.5518
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28036625
Eh
Energy
Value
Units
HF
-1699.2803662
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28036625
Eh
Energy
Value
Units
HF
-1699.2803662
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34455875
Eh
Energy
Value
Units
HF
-1699.3445588
Eh
Report data
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