GENERAL INFO

Title: HNi4(0e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312071
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H5Ni4O70P2W18
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: -9 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: -7854.16299176 Eh

Spin

S^2

S**2 before annihilation = 20.0134

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 12.4058 1.4545 12.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-1306.9340 -1894.6634 -1360.3495 -25.8115 3.7033 2.3847

JOB |

Energies

Energy Value Units
SCF Done: -7854.16299176 Eh
Zero-point correction 0.332038 Eh
Thermal correction to Energy 0.438363 Eh
Thermal correction to Enthalpy 0.439307 Eh
Thermal correction to Gibbs Free Energy 0.201717 Eh
Sum of electronic and zero-point Energies -7853.830954 Eh
Sum of electronic and thermal Energies -7853.724629 Eh
Sum of electronic and thermal Enthalpies -7853.723685 Eh
Sum of electronic and thermal Free Energies -7853.961275 Eh

Spin

S^2

S**2 before annihilation = 20.0134

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6361 12.4058 1.4545 12.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-1306.9340 -1894.6634 -1360.3495 -25.8115 3.7033 2.3847

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