GENERAL INFO

Title: H2Ni4(0e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312070
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H6Ni4O70P2W18
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: -8 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: -7854.64661356 Eh

Spin

S^2

S**2 before annihilation = 20.0134

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0019 0.0046 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-1261.9962 -1798.3570 -1319.4416 -20.5982 7.6166 4.7300

JOB |

Energies

Energy Value Units
SCF Done: -7854.64661356 Eh
Zero-point correction 0.343920 Eh
Thermal correction to Energy 0.450563 Eh
Thermal correction to Enthalpy 0.451507 Eh
Thermal correction to Gibbs Free Energy 0.213717 Eh
Sum of electronic and zero-point Energies -7854.302693 Eh
Sum of electronic and thermal Energies -7854.196051 Eh
Sum of electronic and thermal Enthalpies -7854.195107 Eh
Sum of electronic and thermal Free Energies -7854.432897 Eh

Spin

S^2

S**2 before annihilation = 20.0134

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0019 0.0046 0.0054

Quadrupole moment

XX YY ZZ XY XZ YZ
-1261.9962 -1798.3570 -1319.4416 -20.5982 7.6166 4.7300

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