GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O22_species_97
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485175
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo6O22Pt
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: -2188.10064513 Eh

Spin

S^2

S**2 before annihilation = 2.0071

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.7149 0.0000 2.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2844 -396.8282 -299.6715 0.0017 -1.4312 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2188.10064513 Eh
Zero-point correction 0.119127 Eh
Thermal correction to Energy 0.156811 Eh
Thermal correction to Enthalpy 0.157755 Eh
Thermal correction to Gibbs Free Energy 0.047649 Eh
Sum of electronic and zero-point Energies -2187.981518 Eh
Sum of electronic and thermal Energies -2187.943834 Eh
Sum of electronic and thermal Enthalpies -2187.942890 Eh
Sum of electronic and thermal Free Energies -2188.052996 Eh

Spin

S^2

S**2 before annihilation = 2.0071

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.7150 -0.0000 2.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-419.2844 -396.8279 -299.6715 0.0017 -1.4312 -0.0003

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