GENERAL INFO

Title: /Catalyst_structure H8_Pt_Mo6_O22_species_79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485171
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H8Mo6O22Pt
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: -2190.49632109 Eh

Spin

S^2

S**2 before annihilation = 2.0098

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 -3.2428 -2.5517 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.9289 -416.9982 -308.0914 13.9184 -12.0091 -1.4392

JOB |

Energies

Energy Value Units
SCF Done: -2190.49632109 Eh
Zero-point correction 0.159385 Eh
Thermal correction to Energy 0.200655 Eh
Thermal correction to Enthalpy 0.201599 Eh
Thermal correction to Gibbs Free Energy 0.082004 Eh
Sum of electronic and zero-point Energies -2190.336936 Eh
Sum of electronic and thermal Energies -2190.295666 Eh
Sum of electronic and thermal Enthalpies -2190.294722 Eh
Sum of electronic and thermal Free Energies -2190.414317 Eh

Spin

S^2

S**2 before annihilation = 2.0098

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7225 -3.2428 -2.5516 4.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.9278 -416.9974 -308.0912 13.9183 -12.0095 -1.4396

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