GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8099
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): wb97xd nosymm - 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: -2026.89462854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9372 4.8443 -5.3995 12.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4889 -126.4178 -242.8643 114.0823 -0.3681 -54.9162

JOB |

Energies

Energy Value Units
SCF Done: -2026.89462854 Eh
Zero-point correction 0.624257 Eh
Thermal correction to Energy 0.663821 Eh
Thermal correction to Enthalpy 0.664766 Eh
Thermal correction to Gibbs Free Energy 0.553965 Eh
Sum of electronic and zero-point Energies -2026.270372 Eh
Sum of electronic and thermal Energies -2026.230807 Eh
Sum of electronic and thermal Enthalpies -2026.229863 Eh
Sum of electronic and thermal Free Energies -2026.340664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9372 4.8443 -5.3995 12.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4890 -126.4180 -242.8643 114.0821 -0.3682 -54.9162

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