GENERAL INFO

Title: H3Ni4(3e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312059
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H7Ni4O70P2W18
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 12

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: -7855.41719405 Eh

Spin

S^2

S**2 before annihilation = 35.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 24.1869 -2.2049 24.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-1355.7070 -2003.6357 -1412.4509 -21.0392 2.7468 4.5383

JOB |

Energies

Energy Value Units
SCF Done: -7855.41719405 Eh
Zero-point correction 0.353702 Eh
Thermal correction to Energy 0.460860 Eh
Thermal correction to Enthalpy 0.461804 Eh
Thermal correction to Gibbs Free Energy 0.223371 Eh
Sum of electronic and zero-point Energies -7855.063492 Eh
Sum of electronic and thermal Energies -7854.956334 Eh
Sum of electronic and thermal Enthalpies -7854.955390 Eh
Sum of electronic and thermal Free Energies -7855.193823 Eh

Spin

S^2

S**2 before annihilation = 35.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0918 24.1869 -2.2049 24.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-1355.7070 -2003.6357 -1412.4509 -21.0392 2.7468 4.5383

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