GENERAL INFO

Title: /Extra_Calculations/Dimer/Carbonate Carbonate
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8238
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: -3596.91475031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9691 -1.4774 6.1766 10.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.9298 -391.9695 -396.0086 -16.1709 -43.7920 -1.5849

JOB |

Energies

Energy Value Units
SCF Done: -3596.91475031 Eh
Zero-point correction 1.144016 Eh
Thermal correction to Energy 1.213843 Eh
Thermal correction to Enthalpy 1.214787 Eh
Thermal correction to Gibbs Free Energy 1.042743 Eh
Sum of electronic and zero-point Energies -3595.770735 Eh
Sum of electronic and thermal Energies -3595.700907 Eh
Sum of electronic and thermal Enthalpies -3595.699963 Eh
Sum of electronic and thermal Free Energies -3595.872007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9691 -1.4774 6.1766 10.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.9298 -391.9695 -396.0085 -16.1708 -43.7921 -1.5852

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