GENERAL INFO

Title: /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_LANL2TZ
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6147
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: -4849.42706564 Eh
Zero-point correction 0.369685 Eh
Thermal correction to Energy 0.444483 Eh
Thermal correction to Enthalpy 0.445427 Eh
Thermal correction to Gibbs Free Energy 0.268615 Eh
Sum of electronic and zero-point Energies -4849.057380 Eh
Sum of electronic and thermal Energies -4848.982583 Eh
Sum of electronic and thermal Enthalpies -4848.981639 Eh
Sum of electronic and thermal Free Energies -4849.158450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5276 -1.5358 -0.1384 12.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-501.2385 -586.5446 -594.6261 -6.0541 10.9404 12.5411

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