GENERAL INFO

Title: GEOM12_Base_CO3_2-
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5287
Program: Gaussian 16 ES64L-G16RevA.03
Author: montilla, marc
Formula: CO3
Calculation type: Geometry optimization Minimum
Method(s): RBP86 - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent 2,2,2-TriFluoroEthanol
Eps= 26.726000
Eps(inf)= 1.665906

JOB |

Energies

Energy Value Units
SCF Done: -263.794558750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0021 0.0010 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3533 -35.3298 -23.7900 -0.0006 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -263.794558750 Eh
Zero-point correction 0.013802 Eh
Thermal correction to Energy 0.017003 Eh
Thermal correction to Enthalpy 0.017948 Eh
Thermal correction to Gibbs Free Energy -0.011776 Eh
Sum of electronic and zero-point Energies -263.780757 Eh
Sum of electronic and thermal Energies -263.777555 Eh
Sum of electronic and thermal Enthalpies -263.776611 Eh
Sum of electronic and thermal Free Energies -263.806334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0021 0.0010 0.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3533 -35.3298 -23.7900 -0.0006 0.0001 -0.0004

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