GENERAL INFO

Title: /Mechanisms/OEp_Insertion/Bimetallic/L_Carbonate L_Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8163
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): wb97xd nosymm - 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: -3865.27154784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1610 8.1083 22.9222 34.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9885 -279.2726 -141.0077 271.8323 229.5285 287.8818

JOB |

Energies

Energy Value Units
SCF Done: -3865.27154784 Eh
Zero-point correction 1.242049 Eh
Thermal correction to Energy 1.316923 Eh
Thermal correction to Enthalpy 1.317867 Eh
Thermal correction to Gibbs Free Energy 1.134118 Eh
Sum of electronic and zero-point Energies -3864.029499 Eh
Sum of electronic and thermal Energies -3863.954625 Eh
Sum of electronic and thermal Enthalpies -3863.953680 Eh
Sum of electronic and thermal Free Energies -3864.137430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.1610 8.1083 22.9222 34.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.9885 -279.2727 -141.0077 271.8323 229.5285 287.8818

Report data Creative Commons License
This HTML file Creative Commons License