GENERAL INFO

Title: /CO2_hydrogenation_pathway CO+OH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485136
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: -2226.29228160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 -2.7777 -3.2695 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.4039 -348.1406 -341.8528 2.9395 3.6572 0.8967

JOB |

Energies

Energy Value Units
SCF Done: -2226.29228160 Eh
Zero-point correction 0.124242 Eh
Thermal correction to Energy 0.163572 Eh
Thermal correction to Enthalpy 0.164517 Eh
Thermal correction to Gibbs Free Energy 0.049939 Eh
Sum of electronic and zero-point Energies -2226.168039 Eh
Sum of electronic and thermal Energies -2226.128709 Eh
Sum of electronic and thermal Enthalpies -2226.127765 Eh
Sum of electronic and thermal Free Energies -2226.242342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6907 -2.7777 -3.2695 4.3454

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.4039 -348.1406 -341.8528 2.9395 3.6572 0.8967

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