GENERAL INFO

Title: co2_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97335
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -188.602213614 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
-18.9163 -14.4202 -14.4202 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.602213614 Eh
Zero-point correction 0.011516 Eh
Thermal correction to Energy 0.014155 Eh
Thermal correction to Enthalpy 0.015099 Eh
Thermal correction to Gibbs Free Energy -0.009196 Eh
Sum of electronic and zero-point Energies -188.590698 Eh
Sum of electronic and thermal Energies -188.588058 Eh
Sum of electronic and thermal Enthalpies -188.587114 Eh
Sum of electronic and thermal Free Energies -188.611409 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
-18.9163 -14.4202 -14.4202 0.0000 0.0000 -0.0000

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