GENERAL INFO

Title: /Catalyst_structure H4_Pt_Mo6_O20_spin1_species_88
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485169
Program: Gaussian 16 ES64L-G16RevA.03
Author: Rabbani, S M Gulam
Formula: H4Mo6O20Pt
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2037.61382600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1238 -0.6200 -0.9828 1.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.4153 -351.9858 -305.0336 0.1924 3.2280 -1.5546

JOB |

Energies

Energy Value Units
SCF Done: -2037.61382600 Eh
Zero-point correction 0.109487 Eh
Thermal correction to Energy 0.144628 Eh
Thermal correction to Enthalpy 0.145573 Eh
Thermal correction to Gibbs Free Energy 0.040320 Eh
Sum of electronic and zero-point Energies -2037.504339 Eh
Sum of electronic and thermal Energies -2037.469198 Eh
Sum of electronic and thermal Enthalpies -2037.468253 Eh
Sum of electronic and thermal Free Energies -2037.573506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1238 -0.6200 -0.9829 1.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.4154 -351.9859 -305.0336 0.1924 3.2281 -1.5546

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