GENERAL INFO

Title: /common CO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93455
Program: Gaussian 16 AM64L-G16RevA.03
Author: Garay Ruiz, Diego
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -113.317213690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1327 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1572 -10.1572 -12.2458 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.317213690 Eh
Zero-point correction 0.005119 Eh
Thermal correction to Energy 0.007480 Eh
Thermal correction to Enthalpy 0.008424 Eh
Thermal correction to Gibbs Free Energy -0.013994 Eh
Sum of electronic and zero-point Energies -113.312094 Eh
Sum of electronic and thermal Energies -113.309734 Eh
Sum of electronic and thermal Enthalpies -113.308789 Eh
Sum of electronic and thermal Free Energies -113.331207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1327 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1572 -10.1572 -12.2458 0.0000 0.0000 0.0000

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