GENERAL INFO

Title: Ni4(2e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312064
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: -12 11

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: -7853.82067940 Eh

Spin

S^2

S**2 before annihilation = 30.0231

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.0165 0.0096 0.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-1444.8321 -2182.4161 -1492.4580 -29.4957 2.3649 -1.4080

JOB |

Energies

Energy Value Units
SCF Done: -7853.82067940 Eh
Zero-point correction 0.318350 Eh
Thermal correction to Energy 0.424456 Eh
Thermal correction to Enthalpy 0.425400 Eh
Thermal correction to Gibbs Free Energy 0.188006 Eh
Sum of electronic and zero-point Energies -7853.502329 Eh
Sum of electronic and thermal Energies -7853.396224 Eh
Sum of electronic and thermal Enthalpies -7853.395280 Eh
Sum of electronic and thermal Free Energies -7853.632674 Eh

Spin

S^2

S**2 before annihilation = 30.0231

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.0165 0.0096 0.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-1444.8321 -2182.4161 -1492.4580 -29.4957 2.3649 -1.4080

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