GENERAL INFO

Title: CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320182
Program: Gaussian 16 AM64L-G16RevC.01
Author: von Wolff, Niklas
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 C*V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -113.204564039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.2272 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0010 -10.0010 -12.4076 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.204564039 Eh
Zero-point correction 0.005082 Eh
Thermal correction to Energy 0.007443 Eh
Thermal correction to Enthalpy 0.008387 Eh
Thermal correction to Gibbs Free Energy -0.014048 Eh
Sum of electronic and zero-point Energies -113.199482 Eh
Sum of electronic and thermal Energies -113.197121 Eh
Sum of electronic and thermal Enthalpies -113.196177 Eh
Sum of electronic and thermal Free Energies -113.218612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.2272 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0010 -10.0010 -12.4076 0.0000 0.0000 -0.0000

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