GENERAL INFO

Title: /CO2_hydrogenation_pathway/Small_species CO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485183
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CO
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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

JOB |

Energies

Energy Value Units
SCF Done: -113.343854147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.2106 0.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0262 -10.0262 -12.1672 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -113.343854147 Eh
Zero-point correction 0.005016 Eh
Thermal correction to Energy 0.007377 Eh
Thermal correction to Enthalpy 0.008321 Eh
Thermal correction to Gibbs Free Energy -0.014105 Eh
Sum of electronic and zero-point Energies -113.338838 Eh
Sum of electronic and thermal Energies -113.336477 Eh
Sum of electronic and thermal Enthalpies -113.335533 Eh
Sum of electronic and thermal Free Energies -113.357959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.2106 0.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.0262 -10.0262 -12.1672 0.0000 -0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License