GENERAL INFO

Title: /Extra_Calculations/Ligand_BasicityAnalysis/Al_OH2 Al_OH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8285
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 27 H 32 Al 1 N 1 O 4
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: -1646.43417906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -0.5528 2.7588 2.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1371 -170.2584 -201.6384 -6.3310 -18.0821 2.4500

JOB |

Energies

Energy Value Units
SCF Done: -1646.43417906 Eh
Zero-point correction 0.542116 Eh
Thermal correction to Energy 0.574367 Eh
Thermal correction to Enthalpy 0.575311 Eh
Thermal correction to Gibbs Free Energy 0.481806 Eh
Sum of electronic and zero-point Energies -1645.892063 Eh
Sum of electronic and thermal Energies -1645.859812 Eh
Sum of electronic and thermal Enthalpies -1645.858868 Eh
Sum of electronic and thermal Free Energies -1645.952373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -0.5528 2.7588 2.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.1372 -170.2585 -201.6384 -6.3310 -18.0821 2.4500

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