GENERAL INFO

Title: Zr6-Cl-(OH)2
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1226
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H40ClO31Zr6
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: -3707.73819674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0194 7.5032 -14.4512 16.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7327 -374.6326 -273.7176 11.2679 12.1122 -3.2727

JOB |

Energies

Energy Value Units
SCF Done: -3707.73819674 Eh
Zero-point correction 0.649736 Eh
Thermal correction to Energy 0.725976 Eh
Thermal correction to Enthalpy 0.726921 Eh
Thermal correction to Gibbs Free Energy 0.541330 Eh
Sum of electronic and zero-point Energies -3707.088461 Eh
Sum of electronic and thermal Energies -3707.012220 Eh
Sum of electronic and thermal Enthalpies -3707.011276 Eh
Sum of electronic and thermal Free Energies -3707.196867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0194 7.5032 -14.4512 16.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.7327 -374.6328 -273.7178 11.2680 12.1122 -3.2727

Report data Creative Commons License
This HTML file Creative Commons License