GENERAL INFO

Title: /Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh_Ep/Ensemble Ensemble
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8137
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: -2026.89264368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9005 -1.9510 -1.4235 6.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2366 -278.4776 -219.5827 54.9704 2.4008 -41.3206

JOB |

Energies

Energy Value Units
SCF Done: -2026.89264368 Eh
Zero-point correction 0.624093 Eh
Thermal correction to Energy 0.663464 Eh
Thermal correction to Enthalpy 0.664408 Eh
Thermal correction to Gibbs Free Energy 0.554676 Eh
Sum of electronic and zero-point Energies -2026.268551 Eh
Sum of electronic and thermal Energies -2026.229180 Eh
Sum of electronic and thermal Enthalpies -2026.228235 Eh
Sum of electronic and thermal Free Energies -2026.337967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9005 -1.9510 -1.4235 6.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2366 -278.4775 -219.5828 54.9702 2.4007 -41.3208

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