GENERAL INFO
Title:
imazalil_CONF90_octanol
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/215216
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C14H14Cl2N2O
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:
-1647.30523994
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.30523994
Eh
Zero-point correction
0.255168
Eh
Thermal correction to Energy
0.273072
Eh
Thermal correction to Enthalpy
0.274016
Eh
Thermal correction to Gibbs Free Energy
0.205984
Eh
Sum of electronic and zero-point Energies
-1647.050072
Eh
Sum of electronic and thermal Energies
-1647.032168
Eh
Sum of electronic and thermal Enthalpies
-1647.031224
Eh
Sum of electronic and thermal Free Energies
-1647.099256
Eh
IR spectrum
Selected frequency:
.... select ....
Base
29.0357
35.1796
37.0303
45.1320
53.2744
81.0846
93.2873
122.9380
146.7163
153.4636
172.0674
196.1285
205.2799
257.5250
305.2722
337.2519
374.4459
396.0381
400.9656
428.0300
445.8480
462.9375
523.6256
553.8577
578.4183
638.7590
660.4671
668.7522
672.9008
702.8247
731.6858
740.0852
786.6884
832.1559
838.9114
865.7967
876.9931
886.1220
888.6077
923.1454
944.7730
967.6551
986.3440
993.3291
1025.2256
1031.8713
1046.7400
1052.3715
1081.9990
1094.7974
1103.2995
1113.3194
1126.2616
1165.8622
1175.3443
1210.7945
1236.6890
1258.4350
1278.2624
1285.2335
1297.2301
1307.2949
1313.6197
1332.0876
1376.1063
1381.0396
1397.5767
1407.9930
1417.3307
1430.8449
1459.6082
1476.1431
1494.7492
1502.8951
1528.9653
1534.5681
1595.9032
1621.8526
1702.3663
2987.9868
3032.3380
3035.0848
3079.9292
3120.3516
3132.4782
3138.6966
3194.3379
3207.5948
3209.2372
3213.1534
3234.3723
3250.1664
3264.5627
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.30523994
Eh
Energy
Value
Units
HF
-1647.3052399
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.30523994
Eh
Energy
Value
Units
HF
-1647.3052399
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1647.36575399
Eh
Energy
Value
Units
HF
-1647.365754
Eh
Report data
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