GENERAL INFO

Title: /Catalyst_structure H6_Pt_Mo6_O22_species_32
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485172
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H6Mo6O22Pt
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: -2189.29360820 Eh

Spin

S^2

S**2 before annihilation = 2.0080

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0010 -1.7789 -1.7520 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.8739 -377.5397 -318.9639 -6.7847 -1.0703 -1.2755

JOB |

Energies

Energy Value Units
SCF Done: -2189.29360820 Eh
Zero-point correction 0.141710 Eh
Thermal correction to Energy 0.180770 Eh
Thermal correction to Enthalpy 0.181714 Eh
Thermal correction to Gibbs Free Energy 0.069049 Eh
Sum of electronic and zero-point Energies -2189.151898 Eh
Sum of electronic and thermal Energies -2189.112838 Eh
Sum of electronic and thermal Enthalpies -2189.111894 Eh
Sum of electronic and thermal Free Energies -2189.224559 Eh

Spin

S^2

S**2 before annihilation = 2.0080

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0009 -1.7789 -1.7520 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-404.8740 -377.5394 -318.9638 -6.7847 -1.0704 -1.2754

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