GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/FC_2Al FC_2Al
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7842
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: -3596.93741777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4438 11.4724 6.9732 16.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.4586 -195.1833 -447.7078 95.1244 4.9841 20.4655

JOB |

Energies

Energy Value Units
SCF Done: -3596.93741777 Eh
Zero-point correction 1.146924 Eh
Thermal correction to Energy 1.216350 Eh
Thermal correction to Enthalpy 1.217294 Eh
Thermal correction to Gibbs Free Energy 1.044369 Eh
Sum of electronic and zero-point Energies -3595.790494 Eh
Sum of electronic and thermal Energies -3595.721068 Eh
Sum of electronic and thermal Enthalpies -3595.720124 Eh
Sum of electronic and thermal Free Energies -3595.893049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4438 11.4724 6.9732 16.4142

Quadrupole moment

XX YY ZZ XY XZ YZ
-379.4587 -195.1832 -447.7081 95.1245 4.9840 20.4656

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