GENERAL INFO

Title: /CO2_hydrogenation_pathway CH3O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485162
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH6Mo6O21Pt
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: -2152.18843106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -1.5539 -2.5574 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.7676 -359.1933 -312.3771 -3.0673 -1.0596 1.1166

JOB |

Energies

Energy Value Units
SCF Done: -2152.18843106 Eh
Zero-point correction 0.144283 Eh
Thermal correction to Energy 0.182817 Eh
Thermal correction to Enthalpy 0.183761 Eh
Thermal correction to Gibbs Free Energy 0.071989 Eh
Sum of electronic and zero-point Energies -2152.044148 Eh
Sum of electronic and thermal Energies -2152.005614 Eh
Sum of electronic and thermal Enthalpies -2152.004670 Eh
Sum of electronic and thermal Free Energies -2152.116442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0958 -1.5539 -2.5574 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.7676 -359.1933 -312.3771 -3.0674 -1.0595 1.1166

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