GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/CO2 CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8298
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -188.643184827 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
-19.4280 -14.5482 -14.5482 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.643184827 Eh
Zero-point correction 0.011569 Eh
Thermal correction to Energy 0.014215 Eh
Thermal correction to Enthalpy 0.015159 Eh
Thermal correction to Gibbs Free Energy -0.009134 Eh
Sum of electronic and zero-point Energies -188.631615 Eh
Sum of electronic and thermal Energies -188.628970 Eh
Sum of electronic and thermal Enthalpies -188.628026 Eh
Sum of electronic and thermal Free Energies -188.652319 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
-19.4280 -14.5482 -14.5482 0.0000 0.0000 0.0000

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