GENERAL INFO

Title: /Small_Molecules CO2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251492
Program: Gaussian 16 ES64L-G16RevC.01
Author: Luthra, Mahika
Formula: CO2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - 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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -188.445535472 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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
-18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.445535472 Eh
Zero-point correction 0.010151 Eh
Thermal correction to Energy 0.013133 Eh
Thermal correction to Enthalpy 0.014077 Eh
Thermal correction to Gibbs Free Energy -0.002919 Eh
Sum of electronic and zero-point Energies -188.435385 Eh
Sum of electronic and thermal Energies -188.432403 Eh
Sum of electronic and thermal Enthalpies -188.431459 Eh
Sum of electronic and thermal Free Energies -188.448454 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

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
-18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.445535472 Eh

Energy Value Units
HF -188.4455355 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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
-18.5615 -15.1014 -14.4383 -1.6531 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.669232777 Eh

Energy Value Units
HF -188.6692328 Eh

Spin

S^2

S**2 before annihilation = -0.0000

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
-18.7561 -15.4334 -14.7964 -1.5877 -0.0000 0.0000

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