GENERAL INFO
Title:
azaconazole_CONF1_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205530
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:
-1699.28040444
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28040444
Eh
Zero-point correction
0.221887
Eh
Thermal correction to Energy
0.238211
Eh
Thermal correction to Enthalpy
0.239155
Eh
Thermal correction to Gibbs Free Energy
0.174823
Eh
Sum of electronic and zero-point Energies
-1699.058517
Eh
Sum of electronic and thermal Energies
-1699.042194
Eh
Sum of electronic and thermal Enthalpies
-1699.041249
Eh
Sum of electronic and thermal Free Energies
-1699.105582
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.3045
32.9136
43.6399
50.8194
78.7753
85.3900
142.5452
164.9327
169.0451
173.9516
202.1005
266.6044
286.1710
307.6701
340.2989
363.1756
401.6781
410.6962
461.1658
504.4549
523.2917
566.4053
627.7830
664.8741
681.5948
690.7395
694.5942
734.9784
741.9173
770.7881
810.3513
839.5655
870.2133
878.6850
886.7555
887.6536
902.4727
946.5199
958.9527
987.1998
1007.3300
1013.1595
1022.9848
1035.8395
1059.0830
1085.9533
1116.8223
1142.3841
1151.0227
1161.5085
1180.5363
1193.7419
1226.2915
1228.2692
1241.9860
1254.3691
1286.1326
1288.6931
1308.2543
1333.1101
1367.9804
1379.1202
1387.5311
1389.8752
1406.9735
1464.9469
1480.2410
1491.9668
1506.6518
1516.7952
1532.9986
1592.7067
1618.9985
3041.7396
3056.0837
3103.2722
3104.7480
3135.5898
3171.2364
3200.8157
3211.3254
3215.1501
3249.2170
3263.2423
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28040444
Eh
Energy
Value
Units
HF
-1699.2804044
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.28040444
Eh
Energy
Value
Units
HF
-1699.2804044
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1699.34465548
Eh
Energy
Value
Units
HF
-1699.3446555
Eh
Report data
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