GENERAL INFO

Title: /Catalyst_structure H6_Pt_Mo6_O22_species_35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485178
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H6Mo6O22Pt
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 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2189.28485793 Eh

Spin

S^2

S**2 before annihilation = 2.0101

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 -0.0882 -1.4192 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.1108 -406.0173 -296.6397 -1.6127 -2.6334 -0.7835

JOB |

Energies

Energy Value Units
SCF Done: -2189.28485793 Eh
Zero-point correction 0.139972 Eh
Thermal correction to Energy 0.178932 Eh
Thermal correction to Enthalpy 0.179876 Eh
Thermal correction to Gibbs Free Energy 0.066684 Eh
Sum of electronic and zero-point Energies -2189.144885 Eh
Sum of electronic and thermal Energies -2189.105926 Eh
Sum of electronic and thermal Enthalpies -2189.104982 Eh
Sum of electronic and thermal Free Energies -2189.218174 Eh

Spin

S^2

S**2 before annihilation = 2.0101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0602 -0.0882 -1.4192 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.1106 -406.0173 -296.6397 -1.6127 -2.6334 -0.7835

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