GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8139
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 61 H 72 Al 2 N 2 O 12
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: -3865.26608367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8893 4.3165 29.3361 30.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.6304 -359.4034 -85.5036 64.6987 117.5007 308.9723

JOB |

Energies

Energy Value Units
SCF Done: -3865.26608367 Eh
Zero-point correction 1.242731 Eh
Thermal correction to Energy 1.317188 Eh
Thermal correction to Enthalpy 1.318133 Eh
Thermal correction to Gibbs Free Energy 1.135098 Eh
Sum of electronic and zero-point Energies -3864.023353 Eh
Sum of electronic and thermal Energies -3863.948895 Eh
Sum of electronic and thermal Enthalpies -3863.947951 Eh
Sum of electronic and thermal Free Energies -3864.130986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8893 4.3165 29.3361 30.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.6304 -359.4035 -85.5036 64.6986 117.5007 308.9724

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