GENERAL INFO

Title: co_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67043
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -113.340322823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0878 0.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2825 -10.2825 -12.4069 0.0000 -0.0007 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -113.340322823 Eh
Zero-point correction 0.005008 Eh
Thermal correction to Energy 0.007369 Eh
Thermal correction to Enthalpy 0.008313 Eh
Thermal correction to Gibbs Free Energy -0.014113 Eh
Sum of electronic and zero-point Energies -113.335315 Eh
Sum of electronic and thermal Energies -113.332954 Eh
Sum of electronic and thermal Enthalpies -113.332010 Eh
Sum of electronic and thermal Free Energies -113.354436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0878 0.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.2825 -10.2825 -12.4069 0.0000 -0.0007 0.0026

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