GENERAL INFO

Title: /CO2_hydrogenation_pathway CO+O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485125
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: -2226.27574472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 -5.8016 -1.9321 6.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4172 -347.2171 -339.5192 -0.9895 -0.1937 3.6348

JOB |

Energies

Energy Value Units
SCF Done: -2226.27574472 Eh
Zero-point correction 0.121739 Eh
Thermal correction to Energy 0.160492 Eh
Thermal correction to Enthalpy 0.161437 Eh
Thermal correction to Gibbs Free Energy 0.047437 Eh
Sum of electronic and zero-point Energies -2226.154005 Eh
Sum of electronic and thermal Energies -2226.115252 Eh
Sum of electronic and thermal Enthalpies -2226.114308 Eh
Sum of electronic and thermal Free Energies -2226.228308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7469 -5.8015 -1.9321 6.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-423.4172 -347.2171 -339.5192 -0.9894 -0.1936 3.6348

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