GENERAL INFO

Title: Ni4(0e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312072
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: -10 9

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: -7853.67551210 Eh

Spin

S^2

S**2 before annihilation = 20.0133

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0015 -0.0004 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-1351.7480 -1991.8293 -1401.2799 -30.8438 0.0004 -0.0405

JOB |

Energies

Energy Value Units
SCF Done: -7853.67551210 Eh
Zero-point correction 0.319419 Eh
Thermal correction to Energy 0.425637 Eh
Thermal correction to Enthalpy 0.426582 Eh
Thermal correction to Gibbs Free Energy 0.188719 Eh
Sum of electronic and zero-point Energies -7853.356093 Eh
Sum of electronic and thermal Energies -7853.249875 Eh
Sum of electronic and thermal Enthalpies -7853.248931 Eh
Sum of electronic and thermal Free Energies -7853.486793 Eh

Spin

S^2

S**2 before annihilation = 20.0133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0015 -0.0004 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-1351.7480 -1991.8293 -1401.2800 -30.8438 0.0004 -0.0405

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