GENERAL INFO

Title: 42_CO2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60018
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: CO2
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

Full point group
Full point group CS NOp 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -188.575589317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0028 -0.0000 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0160 -14.3396 -14.3396 -0.0110 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.575589317 Eh
Zero-point correction 0.010494 Eh
Thermal correction to Energy 0.013503 Eh
Thermal correction to Enthalpy 0.014447 Eh
Thermal correction to Gibbs Free Energy -0.006986 Eh
Sum of electronic and zero-point Energies -188.565096 Eh
Sum of electronic and thermal Energies -188.562087 Eh
Sum of electronic and thermal Enthalpies -188.561142 Eh
Sum of electronic and thermal Free Energies -188.582575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0028 -0.0000 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.0160 -14.3396 -14.3396 -0.0110 0.0000 0.0000

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