GENERAL INFO

Title: CO2-OPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): ROPBE
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -188.507552486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7872 -19.2755 -14.7877 -0.0005 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.507552486 Eh
Zero-point correction 0.009944 Eh
Thermal correction to Energy 0.012937 Eh
Thermal correction to Enthalpy 0.013881 Eh
Thermal correction to Gibbs Free Energy -0.005615 Eh
Sum of electronic and zero-point Energies -188.497608 Eh
Sum of electronic and thermal Energies -188.494616 Eh
Sum of electronic and thermal Enthalpies -188.493672 Eh
Sum of electronic and thermal Free Energies -188.513168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7872 -19.2755 -14.7877 -0.0005 0.0000 0.0000

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