GENERAL INFO

Title: H2Ni4(3e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312060
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H6Ni4O70P2W18
Calculation type: Geometry optimization Structure
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -11 12

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -7854.91278931 Eh
Zero-point correction 0.341839 Eh
Thermal correction to Energy 0.448515 Eh
Thermal correction to Enthalpy 0.449459 Eh
Thermal correction to Gibbs Free Energy 0.211877 Eh
Sum of electronic and zero-point Energies -7854.570951 Eh
Sum of electronic and thermal Energies -7854.464275 Eh
Sum of electronic and thermal Enthalpies -7854.463331 Eh
Sum of electronic and thermal Free Energies -7854.700912 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 13.9797 -0.2125 13.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-1401.0718 -2086.8768 -1455.9250 -23.8737 4.6945 7.4299

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