GENERAL INFO

Title: /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_LANL2TZ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Rellán, Marcos
Formula: C6H15Mo12O46P
Calculation type: Single point Structure
Method(s): RPBEPBE - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4849.42857097 Eh
Zero-point correction 0.369499 Eh
Thermal correction to Energy 0.445030 Eh
Thermal correction to Enthalpy 0.445975 Eh
Thermal correction to Gibbs Free Energy 0.267062 Eh
Sum of electronic and zero-point Energies -4849.059072 Eh
Sum of electronic and thermal Energies -4848.983541 Eh
Sum of electronic and thermal Enthalpies -4848.982596 Eh
Sum of electronic and thermal Free Energies -4849.161509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4409 -0.1478 0.4204 12.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-519.1064 -575.9205 -600.5176 6.0849 -2.1217 0.8499

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