GENERAL INFO

Title: H3Ni(1e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312065
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: -8 10

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: -7855.20715928 Eh

Spin

S^2

S**2 before annihilation = 24.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8558 1.1026 -1.4541 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-1261.0720 -1797.7966 -1323.6587 -14.6146 3.7803 2.3304

JOB |

Energies

Energy Value Units
SCF Done: -7855.20715928 Eh
Zero-point correction 0.358598 Eh
Thermal correction to Energy 0.464804 Eh
Thermal correction to Enthalpy 0.465749 Eh
Thermal correction to Gibbs Free Energy 0.229362 Eh
Sum of electronic and zero-point Energies -7854.848561 Eh
Sum of electronic and thermal Energies -7854.742355 Eh
Sum of electronic and thermal Enthalpies -7854.741411 Eh
Sum of electronic and thermal Free Energies -7854.977797 Eh

Spin

S^2

S**2 before annihilation = 24.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8558 1.1026 -1.4541 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-1261.0720 -1797.7966 -1323.6587 -14.6146 3.7803 2.3304

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