GENERAL INFO

Title: co
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79272
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
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

JOB |

Energies

Energy Value Units
SCF Done: -113.306914533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 -0.0000 0.0000 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8261 -9.8472 -9.8472 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.306914533 Eh
Zero-point correction 0.005036 Eh
Thermal correction to Energy 0.007397 Eh
Thermal correction to Enthalpy 0.008341 Eh
Thermal correction to Gibbs Free Energy -0.014102 Eh
Sum of electronic and zero-point Energies -113.301878 Eh
Sum of electronic and thermal Energies -113.299518 Eh
Sum of electronic and thermal Enthalpies -113.298574 Eh
Sum of electronic and thermal Free Energies -113.321016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 -0.0000 0.0000 0.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8261 -9.8472 -9.8472 -0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License