GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O20_species_81
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485177
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: -2037.56321662 Eh

Spin

S^2

S**2 before annihilation = 2.0084

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 -2.7072 -2.1392 4.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.9865 -369.4688 -305.4448 8.7850 1.4719 5.0566

JOB |

Energies

Energy Value Units
SCF Done: -2037.56321662 Eh
Zero-point correction 0.109089 Eh
Thermal correction to Energy 0.144753 Eh
Thermal correction to Enthalpy 0.145697 Eh
Thermal correction to Gibbs Free Energy 0.036955 Eh
Sum of electronic and zero-point Energies -2037.454128 Eh
Sum of electronic and thermal Energies -2037.418464 Eh
Sum of electronic and thermal Enthalpies -2037.417520 Eh
Sum of electronic and thermal Free Energies -2037.526262 Eh

Spin

S^2

S**2 before annihilation = 2.0084

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1094 -2.7072 -2.1393 4.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-385.9863 -369.4685 -305.4448 8.7852 1.4719 5.0567

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