GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O22_species_98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485176
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo6O22Pt
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

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2188.10056543 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 -2.6722 -0.0438 2.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.4814 -397.1701 -299.5384 -0.1742 -1.4227 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -2188.10056543 Eh
Zero-point correction 0.119129 Eh
Thermal correction to Energy 0.156816 Eh
Thermal correction to Enthalpy 0.157760 Eh
Thermal correction to Gibbs Free Energy 0.047627 Eh
Sum of electronic and zero-point Energies -2187.981437 Eh
Sum of electronic and thermal Energies -2187.943749 Eh
Sum of electronic and thermal Enthalpies -2187.942805 Eh
Sum of electronic and thermal Free Energies -2188.052939 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 -2.6722 -0.0438 2.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.4810 -397.1699 -299.5382 -0.1742 -1.4225 0.0027

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