GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/Carb_2Al Carb_2Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7844
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 58 H 66 Al 2 N 2 O 10
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: -3596.88785944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0781 17.4545 14.1916 31.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.7316 -101.3989 -492.9473 201.7211 -31.4903 79.7907

JOB |

Energies

Energy Value Units
SCF Done: -3596.88785944 Eh
Zero-point correction 1.145036 Eh
Thermal correction to Energy 1.214728 Eh
Thermal correction to Enthalpy 1.215672 Eh
Thermal correction to Gibbs Free Energy 1.042972 Eh
Sum of electronic and zero-point Energies -3595.742823 Eh
Sum of electronic and thermal Energies -3595.673131 Eh
Sum of electronic and thermal Enthalpies -3595.672187 Eh
Sum of electronic and thermal Free Energies -3595.844887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.0781 17.4545 14.1916 31.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.7316 -101.3990 -492.9473 201.7211 -31.4903 79.7907

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