GENERAL INFO

Title: Zr-Cl-(OH)3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1224
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H39ClO31Zr6
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: -3707.28062582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6582 6.0430 -1.6709 7.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7344 -396.8655 -356.6763 10.9771 0.2416 1.6122

JOB |

Energies

Energy Value Units
SCF Done: -3707.28062582 Eh
Zero-point correction 0.636769 Eh
Thermal correction to Energy 0.712615 Eh
Thermal correction to Enthalpy 0.713559 Eh
Thermal correction to Gibbs Free Energy 0.527764 Eh
Sum of electronic and zero-point Energies -3706.643857 Eh
Sum of electronic and thermal Energies -3706.568011 Eh
Sum of electronic and thermal Enthalpies -3706.567067 Eh
Sum of electronic and thermal Free Energies -3706.752862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6582 6.0430 -1.6709 7.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-371.7344 -396.8657 -356.6764 10.9771 0.2416 1.6122

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