GENERAL INFO

Title: Zr-(OH)7
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1214
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H37O32Zr6
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: -3 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: -3321.43383732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-115.2720 -28.8233 -25.3195 121.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-1401.1450 -537.8070 -539.5858 -266.5024 -200.8025 -0.8273

JOB |

Energies

Energy Value Units
SCF Done: -3321.43383732 Eh
Zero-point correction 0.608792 Eh
Thermal correction to Energy 0.683914 Eh
Thermal correction to Enthalpy 0.684859 Eh
Thermal correction to Gibbs Free Energy 0.501092 Eh
Sum of electronic and zero-point Energies -3320.825045 Eh
Sum of electronic and thermal Energies -3320.749923 Eh
Sum of electronic and thermal Enthalpies -3320.748979 Eh
Sum of electronic and thermal Free Energies -3320.932745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-115.2720 -28.8233 -25.3195 121.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-1401.1450 -537.8070 -539.5858 -266.5024 -200.8025 -0.8273

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