GENERAL INFO

Title: Zr6-Cl3-OH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1232
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H37Cl3O29Zr6
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: -4476.07415180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 0.9559 6.3812 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.8667 -426.8042 -389.3353 2.3802 5.1720 3.6536

JOB |

Energies

Energy Value Units
SCF Done: -4476.07415180 Eh
Zero-point correction 0.613041 Eh
Thermal correction to Energy 0.688762 Eh
Thermal correction to Enthalpy 0.689706 Eh
Thermal correction to Gibbs Free Energy 0.502789 Eh
Sum of electronic and zero-point Energies -4475.461111 Eh
Sum of electronic and thermal Energies -4475.385390 Eh
Sum of electronic and thermal Enthalpies -4475.384446 Eh
Sum of electronic and thermal Free Energies -4475.571362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 0.9559 6.3812 6.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-372.8667 -426.8041 -389.3351 2.3802 5.1721 3.6536

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