GENERAL INFO

Title: /CO2_hydrogenation_pathway CHO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485157
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O21Pt
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: -2150.97723117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0649 -0.7730 1.8074 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.8334 -358.4745 -323.6911 1.5562 0.1663 0.9117

JOB |

Energies

Energy Value Units
SCF Done: -2150.97723117 Eh
Zero-point correction 0.120199 Eh
Thermal correction to Energy 0.158521 Eh
Thermal correction to Enthalpy 0.159465 Eh
Thermal correction to Gibbs Free Energy 0.046110 Eh
Sum of electronic and zero-point Energies -2150.857032 Eh
Sum of electronic and thermal Energies -2150.818710 Eh
Sum of electronic and thermal Enthalpies -2150.817766 Eh
Sum of electronic and thermal Free Energies -2150.931121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0649 -0.7729 1.8074 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.8335 -358.4749 -323.6913 1.5561 0.1664 0.9117

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