GENERAL INFO

Title: /CO2_hydrogenation_pathway CO2_adsobed
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485122
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O22Pt
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.26865586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -2.8704 -1.1780 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.5438 -347.1835 -336.0913 5.9397 0.9039 -1.1201

JOB |

Energies

Energy Value Units
SCF Done: -2226.26865586 Eh
Zero-point correction 0.124207 Eh
Thermal correction to Energy 0.161888 Eh
Thermal correction to Enthalpy 0.162833 Eh
Thermal correction to Gibbs Free Energy 0.052847 Eh
Sum of electronic and zero-point Energies -2226.144449 Eh
Sum of electronic and thermal Energies -2226.106767 Eh
Sum of electronic and thermal Enthalpies -2226.105823 Eh
Sum of electronic and thermal Free Energies -2226.215809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -2.8704 -1.1780 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.5438 -347.1834 -336.0913 5.9396 0.9039 -1.1202

Report data Creative Commons License
This HTML file Creative Commons License