GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/FC_2Al/1_Al 1_Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7843
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): 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: -2026.91988920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1659 9.0291 9.5147 16.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8120 -45.4876 -299.0034 107.0191 -4.3147 66.2750

JOB |

Energies

Energy Value Units
SCF Done: -2026.91988920 Eh
Zero-point correction 0.628103 Eh
Thermal correction to Energy 0.666404 Eh
Thermal correction to Enthalpy 0.667348 Eh
Thermal correction to Gibbs Free Energy 0.557342 Eh
Sum of electronic and zero-point Energies -2026.291786 Eh
Sum of electronic and thermal Energies -2026.253486 Eh
Sum of electronic and thermal Enthalpies -2026.252541 Eh
Sum of electronic and thermal Free Energies -2026.362547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1659 9.0291 9.5147 16.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8120 -45.4878 -299.0037 107.0191 -4.3147 66.2751

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