GENERAL INFO

Title: /Solv_Opt/B3LYP/Reactants/Cat Cat
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17902
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 21 H 12 Al 1 Cl 6 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -1180.00895607 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0054 6.1402 -6.1621 8.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6681 -98.9780 -247.9928 -15.6846 -8.6582 -76.6315

JOB |

Energies

Energy Value Units
SCF Done: -1180.00895607 Eh
Zero-point correction 0.287884 Eh
Thermal correction to Energy 0.316022 Eh
Thermal correction to Enthalpy 0.316966 Eh
Thermal correction to Gibbs Free Energy 0.227236 Eh
Sum of electronic and zero-point Energies -1179.721072 Eh
Sum of electronic and thermal Energies -1179.692934 Eh
Sum of electronic and thermal Enthalpies -1179.691990 Eh
Sum of electronic and thermal Free Energies -1179.781720 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1544 6.6647 -6.6887 9.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7531 -87.7647 -249.4935 -16.4347 -9.7506 -82.0542

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