GENERAL INFO

Title: /CO2_hydrogenation_pathway CHOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485137
Program: Gaussian 16 ES64L-G16RevC.02
Author: Rabbani, S M Gulam
Formula: CH5Mo6O22Pt
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2226.82000938 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7035 -0.8300 3.4763 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.9939 -363.4762 -321.1489 0.4867 -0.5430 0.1252

JOB |

Energies

Energy Value Units
SCF Done: -2226.82000938 Eh
Zero-point correction 0.136626 Eh
Thermal correction to Energy 0.175463 Eh
Thermal correction to Enthalpy 0.176407 Eh
Thermal correction to Gibbs Free Energy 0.063407 Eh
Sum of electronic and zero-point Energies -2226.683384 Eh
Sum of electronic and thermal Energies -2226.644547 Eh
Sum of electronic and thermal Enthalpies -2226.643602 Eh
Sum of electronic and thermal Free Energies -2226.756602 Eh

Spin

S^2

S**2 before annihilation = 0.7550

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7035 -0.8300 3.4763 3.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.9939 -363.4761 -321.1489 0.4868 -0.5430 0.1252

Report data Creative Commons License
This HTML file Creative Commons License