GENERAL INFO

Title: /CO2_hydrogenation_pathway COHOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485144
Program: Gaussian 16 ES64L-G16RevA.03
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: -2226.81445789 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1232 -3.4037 3.6486 4.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.3608 -360.4714 -320.0711 5.0412 -3.3539 -5.6549

JOB |

Energies

Energy Value Units
SCF Done: -2226.81445789 Eh
Zero-point correction 0.136819 Eh
Thermal correction to Energy 0.175898 Eh
Thermal correction to Enthalpy 0.176842 Eh
Thermal correction to Gibbs Free Energy 0.062803 Eh
Sum of electronic and zero-point Energies -2226.677639 Eh
Sum of electronic and thermal Energies -2226.638560 Eh
Sum of electronic and thermal Enthalpies -2226.637616 Eh
Sum of electronic and thermal Free Energies -2226.751655 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1232 -3.4037 3.6486 4.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.3607 -360.4715 -320.0711 5.0412 -3.3538 -5.6550

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