GENERAL INFO

Title: /Butanone CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 C*V NOp 4

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: -188.578652590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4610 -14.4610 -19.4336 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.578652590 Eh
Zero-point correction 0.011785 Eh
Thermal correction to Energy 0.014419 Eh
Thermal correction to Enthalpy 0.015364 Eh
Thermal correction to Gibbs Free Energy -0.009561 Eh
Sum of electronic and zero-point Energies -188.566867 Eh
Sum of electronic and thermal Energies -188.564233 Eh
Sum of electronic and thermal Enthalpies -188.563289 Eh
Sum of electronic and thermal Free Energies -188.588214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.4610 -14.4610 -19.4336 0.0000 0.0000 0.0000

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