GENERAL INFO

Title: CO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1723
Program: Gaussian 16 ES64L-G16RevA.03
Author: Borowski, Tomasz
Formula: CO
Calculation type: Single point Minimum
Method(s): RwB97XD - Grimme-D2
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 C*V NOp 4

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: -113.322335097 Eh
Zero-point correction 0.005109 Eh
Thermal correction to Energy 0.007469 Eh
Thermal correction to Enthalpy 0.008414 Eh
Thermal correction to Gibbs Free Energy -0.014004 Eh
Sum of electronic and zero-point Energies -113.317226 Eh
Sum of electronic and thermal Energies -113.314866 Eh
Sum of electronic and thermal Enthalpies -113.313921 Eh
Sum of electronic and thermal Free Energies -113.336339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1372 0.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1501 -10.1501 -12.2916 0.0000 0.0000 0.0000

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