GENERAL INFO

Title: /Isolated molecules CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501140
Program: Gaussian 16 ES64L-G16RevC.02
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): m06l
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 D*H NOp 8

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Ethanol
Eps= 24.852000
Eps(inf)= 1.852593

JOB |

Energies

Energy Value Units
SCF Done: -188.648827928 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
-14.4428 -14.4428 -19.1668 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.648827928 Eh
Zero-point correction 0.011763 Eh
Thermal correction to Energy 0.014377 Eh
Thermal correction to Enthalpy 0.015321 Eh
Thermal correction to Gibbs Free Energy -0.008925 Eh
Sum of electronic and zero-point Energies -188.637065 Eh
Sum of electronic and thermal Energies -188.634451 Eh
Sum of electronic and thermal Enthalpies -188.633507 Eh
Sum of electronic and thermal Free Energies -188.657753 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
-14.4428 -14.4428 -19.1668 0.0000 0.0000 0.0000

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