GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O20_species_91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485173
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2037.55781230 Eh

Spin

S^2

S**2 before annihilation = 2.0087

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6061 0.9932 -3.9471 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.5242 -372.3693 -304.1162 6.5392 4.8303 3.5215

JOB |

Energies

Energy Value Units
SCF Done: -2037.55781230 Eh
Zero-point correction 0.108702 Eh
Thermal correction to Energy 0.144230 Eh
Thermal correction to Enthalpy 0.145174 Eh
Thermal correction to Gibbs Free Energy 0.036483 Eh
Sum of electronic and zero-point Energies -2037.449110 Eh
Sum of electronic and thermal Energies -2037.413582 Eh
Sum of electronic and thermal Enthalpies -2037.412638 Eh
Sum of electronic and thermal Free Energies -2037.521329 Eh

Spin

S^2

S**2 before annihilation = 2.0087

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6062 0.9932 -3.9471 4.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.5245 -372.3691 -304.1162 6.5392 4.8303 3.5215

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