GENERAL INFO

Title: H3Ni4(2e)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312062
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: -9 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: -7855.33970453 Eh

Spin

S^2

S**2 before annihilation = 30.0221

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2707 12.4548 -1.9776 12.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-1309.3131 -1907.3904 -1366.8486 -21.2160 4.2786 4.1498

JOB |

Energies

Energy Value Units
SCF Done: -7855.33970453 Eh
Zero-point correction 0.355082 Eh
Thermal correction to Energy 0.462048 Eh
Thermal correction to Enthalpy 0.462992 Eh
Thermal correction to Gibbs Free Energy 0.224881 Eh
Sum of electronic and zero-point Energies -7854.984623 Eh
Sum of electronic and thermal Energies -7854.877657 Eh
Sum of electronic and thermal Enthalpies -7854.876713 Eh
Sum of electronic and thermal Free Energies -7855.114824 Eh

Spin

S^2

S**2 before annihilation = 30.0221

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2707 12.4549 -1.9776 12.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-1309.3131 -1907.3904 -1366.8486 -21.2160 4.2786 4.1498

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