GENERAL INFO

Title: /Catalyst_structure H8_Pt_Mo6_O22_species_87
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485174
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2190.50251600 Eh

Spin

S^2

S**2 before annihilation = 2.0081

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4871 -1.2397 2.8336 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.8188 -409.2790 -327.0597 -7.3385 -18.0792 -6.6588

JOB |

Energies

Energy Value Units
SCF Done: -2190.50251600 Eh
Zero-point correction 0.160701 Eh
Thermal correction to Energy 0.201330 Eh
Thermal correction to Enthalpy 0.202274 Eh
Thermal correction to Gibbs Free Energy 0.084691 Eh
Sum of electronic and zero-point Energies -2190.341815 Eh
Sum of electronic and thermal Energies -2190.301186 Eh
Sum of electronic and thermal Enthalpies -2190.300242 Eh
Sum of electronic and thermal Free Energies -2190.417825 Eh

Spin

S^2

S**2 before annihilation = 2.0081

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4871 -1.2397 2.8337 4.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-383.8188 -409.2792 -327.0600 -7.3384 -18.0794 -6.6588

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