GENERAL INFO

Title: /Mechanisms/OH_Insertion/Bimetallic/Lineal_Carbonate Lineal_Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/7826
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: -3596.91048163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 15.7196 8.2206 17.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.9747 -117.2761 -437.1153 2.7526 -14.2280 25.9568

JOB |

Energies

Energy Value Units
SCF Done: -3596.91048163 Eh
Zero-point correction 1.144229 Eh
Thermal correction to Energy 1.214050 Eh
Thermal correction to Enthalpy 1.214994 Eh
Thermal correction to Gibbs Free Energy 1.039846 Eh
Sum of electronic and zero-point Energies -3595.766252 Eh
Sum of electronic and thermal Energies -3595.696432 Eh
Sum of electronic and thermal Enthalpies -3595.695488 Eh
Sum of electronic and thermal Free Energies -3595.870636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 15.7195 8.2206 17.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.9746 -117.2762 -437.1150 2.7525 -14.2280 25.9566

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