GENERAL INFO

Title: Zr6-Cl2-(OH)2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1228
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H38Cl2O30Zr6
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: 0 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: -4091.67731538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3925 6.9893 4.8011 9.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7797 -394.0969 -392.5224 10.8313 4.8861 -1.7888

JOB |

Energies

Energy Value Units
SCF Done: -4091.67731538 Eh
Zero-point correction 0.625052 Eh
Thermal correction to Energy 0.700791 Eh
Thermal correction to Enthalpy 0.701735 Eh
Thermal correction to Gibbs Free Energy 0.515434 Eh
Sum of electronic and zero-point Energies -4091.052263 Eh
Sum of electronic and thermal Energies -4090.976525 Eh
Sum of electronic and thermal Enthalpies -4090.975580 Eh
Sum of electronic and thermal Free Energies -4091.161881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3925 6.9893 4.8011 9.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7795 -394.0969 -392.5224 10.8313 4.8861 -1.7887

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