GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O20_species_83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485170
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo6O20Pt
Calculation type: Geometry optimization Minimum
Method(s): UM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -2 3

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2037.55647279 Eh

Spin

S^2

S**2 before annihilation = 2.0090

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 0.5723 -4.0396 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.2607 -380.6378 -297.2564 5.7338 3.1615 2.2586

JOB |

Energies

Energy Value Units
SCF Done: -2037.55647279 Eh
Zero-point correction 0.108075 Eh
Thermal correction to Energy 0.144736 Eh
Thermal correction to Enthalpy 0.145680 Eh
Thermal correction to Gibbs Free Energy 0.033253 Eh
Sum of electronic and zero-point Energies -2037.448398 Eh
Sum of electronic and thermal Energies -2037.411737 Eh
Sum of electronic and thermal Enthalpies -2037.410793 Eh
Sum of electronic and thermal Free Energies -2037.523219 Eh

Spin

S^2

S**2 before annihilation = 2.0090

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 0.5723 -4.0396 4.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-403.2606 -380.6373 -297.2563 5.7338 3.1613 2.2586

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