GENERAL INFO

Title: Ni4(1e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312068
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H4Ni4O70P2W18
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -11 10

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: -7853.75034660 Eh

Spin

S^2

S**2 before annihilation = 24.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 -11.6214 -0.6524 11.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-1398.2162 -2087.6435 -1446.7933 -30.1284 1.0564 -0.6700

JOB |

Energies

Energy Value Units
SCF Done: -7853.75034660 Eh
Zero-point correction 0.318244 Eh
Thermal correction to Energy 0.424613 Eh
Thermal correction to Enthalpy 0.425557 Eh
Thermal correction to Gibbs Free Energy 0.187460 Eh
Sum of electronic and zero-point Energies -7853.432102 Eh
Sum of electronic and thermal Energies -7853.325734 Eh
Sum of electronic and thermal Enthalpies -7853.324790 Eh
Sum of electronic and thermal Free Energies -7853.562886 Eh

Spin

S^2

S**2 before annihilation = 24.7683

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 -11.6214 -0.6524 11.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-1398.2162 -2087.6435 -1446.7933 -30.1284 1.0565 -0.6699

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