GENERAL INFO

Title: /Extra_Calculations/M06_2X_Tests/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8211
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Single point Structure
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -188.572151701 Eh
Zero-point correction 0.011857 Eh
Thermal correction to Energy 0.014476 Eh
Thermal correction to Enthalpy 0.015420 Eh
Thermal correction to Gibbs Free Energy -0.008829 Eh
Sum of electronic and zero-point Energies -188.560295 Eh
Sum of electronic and thermal Energies -188.557675 Eh
Sum of electronic and thermal Enthalpies -188.556731 Eh
Sum of electronic and thermal Free Energies -188.580981 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
-19.5766 -14.5482 -14.5482 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License