GENERAL INFO

Title: carbonate
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320735
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: CO3Na
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: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -426.099667603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7933 0.0007 -0.0836 10.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1801 -39.8676 -27.9715 -0.0006 0.2284 -0.0000

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Energies

Energy Value Units
SCF Done: -426.099667603 Eh
Zero-point correction 0.016247 Eh
Thermal correction to Energy 0.020892 Eh
Thermal correction to Enthalpy 0.021836 Eh
Thermal correction to Gibbs Free Energy -0.012269 Eh
Sum of electronic and zero-point Energies -426.083420 Eh
Sum of electronic and thermal Energies -426.078776 Eh
Sum of electronic and thermal Enthalpies -426.077832 Eh
Sum of electronic and thermal Free Energies -426.111936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7933 0.0007 -0.0836 10.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1801 -39.8676 -27.9715 -0.0006 0.2284 -0.0000

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