GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Open_Ligand/Alkoxide_OL Alkoxide_OL
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8077
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 30 H 36 Al 1 N 1 O 5
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: -1838.30721479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6511 2.9480 2.0872 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6422 -154.3327 -204.8133 -16.2403 7.2857 12.3519

JOB |

Energies

Energy Value Units
SCF Done: -1838.30721479 Eh
Zero-point correction 0.610257 Eh
Thermal correction to Energy 0.647028 Eh
Thermal correction to Enthalpy 0.647972 Eh
Thermal correction to Gibbs Free Energy 0.541589 Eh
Sum of electronic and zero-point Energies -1837.696958 Eh
Sum of electronic and thermal Energies -1837.660187 Eh
Sum of electronic and thermal Enthalpies -1837.659243 Eh
Sum of electronic and thermal Free Energies -1837.765626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6511 2.9480 2.0872 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6422 -154.3327 -204.8132 -16.2404 7.2856 12.3519

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