GENERAL INFO

Title: co2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313095
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc
Formula: CO2
Calculation type: Single point Minimum
Method(s): - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -188.582581112 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
-14.4506 -14.4506 -18.9143 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -188.582581112 Eh
Zero-point correction 0.011593 Eh
Thermal correction to Energy 0.014240 Eh
Thermal correction to Enthalpy 0.015185 Eh
Thermal correction to Gibbs Free Energy -0.009126 Eh
Sum of electronic and zero-point Energies -188.570988 Eh
Sum of electronic and thermal Energies -188.568341 Eh
Sum of electronic and thermal Enthalpies -188.567397 Eh
Sum of electronic and thermal Free Energies -188.591707 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
-14.4506 -14.4506 -18.9143 0.0000 0.0000 0.0000

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