GENERAL INFO

Title: /Racemization/From6RingTo5/Al_Cat/No_CO2/FC_H FC_H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8405
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 31 H 36 Al 1 N 1 O 7
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -2026.94080460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5145 -0.0254 6.7983 7.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0039 -227.1217 -295.6301 -26.1615 35.7892 83.0891

JOB |

Energies

Energy Value Units
SCF Done: -2026.94080460 Eh
Zero-point correction 0.627927 Eh
Thermal correction to Energy 0.666482 Eh
Thermal correction to Enthalpy 0.667427 Eh
Thermal correction to Gibbs Free Energy 0.556528 Eh
Sum of electronic and zero-point Energies -2026.312877 Eh
Sum of electronic and thermal Energies -2026.274322 Eh
Sum of electronic and thermal Enthalpies -2026.273378 Eh
Sum of electronic and thermal Free Energies -2026.384277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5145 -0.0254 6.7983 7.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0038 -227.1216 -295.6300 -26.1615 35.7893 83.0892

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