GENERAL INFO

Title: H4Ni4(3e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312058
Program: Gaussian 16 ES64L-G16RevC.02
Author: Penas, Francesc
Formula: H8Ni4O70P2W18
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 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: -7855.92493101 Eh

Spin

S^2

S**2 before annihilation = 35.7761

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 13.0996 -0.1233 13.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-1314.8217 -1911.4738 -1367.9360 -22.2695 -1.1604 -0.4011

JOB |

Energies

Energy Value Units
SCF Done: -7855.92493101 Eh
Zero-point correction 0.366764 Eh
Thermal correction to Energy 0.473998 Eh
Thermal correction to Enthalpy 0.474942 Eh
Thermal correction to Gibbs Free Energy 0.236536 Eh
Sum of electronic and zero-point Energies -7855.558167 Eh
Sum of electronic and thermal Energies -7855.450933 Eh
Sum of electronic and thermal Enthalpies -7855.449989 Eh
Sum of electronic and thermal Free Energies -7855.688395 Eh

Spin

S^2

S**2 before annihilation = 35.7761

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 13.0996 -0.1233 13.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-1314.8217 -1911.4738 -1367.9360 -22.2695 -1.1604 -0.4011

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