GENERAL INFO

Title: Zr-(OH)5
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1218
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H39O32Zr6
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

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: -3322.40547471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0018 7.3566 -12.0835 15.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.1611 -406.1256 -427.7616 -2.4289 0.3061 24.2039

JOB |

Energies

Energy Value Units
SCF Done: -3322.40547471 Eh
Zero-point correction 0.635455 Eh
Thermal correction to Energy 0.711078 Eh
Thermal correction to Enthalpy 0.712022 Eh
Thermal correction to Gibbs Free Energy 0.527565 Eh
Sum of electronic and zero-point Energies -3321.770020 Eh
Sum of electronic and thermal Energies -3321.694397 Eh
Sum of electronic and thermal Enthalpies -3321.693453 Eh
Sum of electronic and thermal Free Energies -3321.877910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0018 7.3567 -12.0835 15.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-388.1612 -406.1257 -427.7616 -2.4289 0.3061 24.2039

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