GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Chelate Chelate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8096
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: -1838.30577725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9097 4.8414 -4.7082 11.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6949 -110.6015 -221.2214 116.0226 2.6863 -46.8579

JOB |

Energies

Energy Value Units
SCF Done: -1838.30577725 Eh
Zero-point correction 0.610803 Eh
Thermal correction to Energy 0.646642 Eh
Thermal correction to Enthalpy 0.647586 Eh
Thermal correction to Gibbs Free Energy 0.545251 Eh
Sum of electronic and zero-point Energies -1837.694974 Eh
Sum of electronic and thermal Energies -1837.659136 Eh
Sum of electronic and thermal Enthalpies -1837.658191 Eh
Sum of electronic and thermal Free Energies -1837.760526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9097 4.8413 -4.7082 11.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6950 -110.6017 -221.2214 116.0226 2.6863 -46.8578

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