GENERAL INFO

Title: /CO2_hydrogenation_pathway CH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485180
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH4Mo6O20Pt
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: -2075.64448438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0067 -1.8031 -3.7922 4.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2659 -361.5312 -303.7185 0.4312 3.1722 1.4225

JOB |

Energies

Energy Value Units
SCF Done: -2075.64448438 Eh
Zero-point correction 0.115851 Eh
Thermal correction to Energy 0.152353 Eh
Thermal correction to Enthalpy 0.153297 Eh
Thermal correction to Gibbs Free Energy 0.044127 Eh
Sum of electronic and zero-point Energies -2075.528633 Eh
Sum of electronic and thermal Energies -2075.492131 Eh
Sum of electronic and thermal Enthalpies -2075.491187 Eh
Sum of electronic and thermal Free Energies -2075.600357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0067 -1.8030 -3.7921 4.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2662 -361.5311 -303.7184 0.4310 3.1727 1.4224

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