GENERAL INFO

Title: /Extra_Calculations/Ligand_BasicityAnalysis/Al_OH Al_OH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8286
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: -1646.41511045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1755 -3.3521 1.6359 7.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4440 -188.4356 -198.9825 20.9575 -7.9763 -3.6698

JOB |

Energies

Energy Value Units
SCF Done: -1646.41511045 Eh
Zero-point correction 0.542740 Eh
Thermal correction to Energy 0.574690 Eh
Thermal correction to Enthalpy 0.575635 Eh
Thermal correction to Gibbs Free Energy 0.483203 Eh
Sum of electronic and zero-point Energies -1645.872371 Eh
Sum of electronic and thermal Energies -1645.840420 Eh
Sum of electronic and thermal Enthalpies -1645.839476 Eh
Sum of electronic and thermal Free Energies -1645.931907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1755 -3.3521 1.6359 7.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4440 -188.4356 -198.9825 20.9575 -7.9763 -3.6698

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