GENERAL INFO

Title: /CO2_hydrogenation_pathway COOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485123
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: -2226.27269135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2089 -1.0910 1.5308 2.9005

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.3167 -364.9599 -321.4364 -1.0830 3.1861 1.5548

JOB |

Energies

Energy Value Units
SCF Done: -2226.27269135 Eh
Zero-point correction 0.127028 Eh
Thermal correction to Energy 0.165398 Eh
Thermal correction to Enthalpy 0.166343 Eh
Thermal correction to Gibbs Free Energy 0.054844 Eh
Sum of electronic and zero-point Energies -2226.145663 Eh
Sum of electronic and thermal Energies -2226.107293 Eh
Sum of electronic and thermal Enthalpies -2226.106349 Eh
Sum of electronic and thermal Free Energies -2226.217847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2089 -1.0909 1.5307 2.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-430.3167 -364.9598 -321.4364 -1.0832 3.1858 1.5550

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