GENERAL INFO

Title: CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65357
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -188.577036740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4571 -14.4571 -19.5016 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.577036740 Eh
Zero-point correction 0.011822 Eh
Thermal correction to Energy 0.015075 Eh
Thermal correction to Enthalpy 0.016193 Eh
Thermal correction to Gibbs Free Energy -0.013411 Eh
Sum of electronic and zero-point Energies -188.565215 Eh
Sum of electronic and thermal Energies -188.561962 Eh
Sum of electronic and thermal Enthalpies -188.560844 Eh
Sum of electronic and thermal Free Energies -188.590448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4571 -14.4571 -19.5016 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License