GENERAL INFO

Title: /CO2_hydrogenation_pathway C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485179
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: CH3Mo6O20Pt
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2075.00593446 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4519 -0.7951 -3.1855 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.0690 -355.1612 -307.4365 -1.2015 3.5995 -1.0290

JOB |

Energies

Energy Value Units
SCF Done: -2075.00593446 Eh
Zero-point correction 0.105534 Eh
Thermal correction to Energy 0.141743 Eh
Thermal correction to Enthalpy 0.142687 Eh
Thermal correction to Gibbs Free Energy 0.034172 Eh
Sum of electronic and zero-point Energies -2074.900401 Eh
Sum of electronic and thermal Energies -2074.864192 Eh
Sum of electronic and thermal Enthalpies -2074.863247 Eh
Sum of electronic and thermal Free Energies -2074.971763 Eh

Spin

S^2

S**2 before annihilation = 0.7560

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4519 -0.7951 -3.1855 4.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-417.0688 -355.1613 -307.4365 -1.2014 3.5996 -1.0290

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