GENERAL INFO

Title: /Solv_Opt/wB97XD/Reactants/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17873
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1-Hexanol
Eps= 12.510000
Eps(inf)= 2.010157

JOB |

Energies

Energy Value Units
SCF Done: -188.572293711 Eh

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
-14.4418 -14.4418 -19.6838 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.572293711 Eh
Zero-point correction 0.011741 Eh
Thermal correction to Energy 0.014369 Eh
Thermal correction to Enthalpy 0.015313 Eh
Thermal correction to Gibbs Free Energy -0.008948 Eh
Sum of electronic and zero-point Energies -188.560553 Eh
Sum of electronic and thermal Energies -188.557924 Eh
Sum of electronic and thermal Enthalpies -188.556980 Eh
Sum of electronic and thermal Free Energies -188.581242 Eh

IR spectrum

Selected frequency:

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
-14.4404 -14.4404 -19.6823 0.0000 0.0000 0.0000

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