GENERAL INFO

Title: Zr-(OH)6
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1216
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H38O32Zr6
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: -2 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: -3321.92511941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-69.5679 -19.4281 -12.8131 73.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-928.3784 -497.1543 -474.7868 -171.6486 -71.4889 27.6374

JOB |

Energies

Energy Value Units
SCF Done: -3321.92511941 Eh
Zero-point correction 0.622478 Eh
Thermal correction to Energy 0.697604 Eh
Thermal correction to Enthalpy 0.698548 Eh
Thermal correction to Gibbs Free Energy 0.515153 Eh
Sum of electronic and zero-point Energies -3321.302641 Eh
Sum of electronic and thermal Energies -3321.227516 Eh
Sum of electronic and thermal Enthalpies -3321.226571 Eh
Sum of electronic and thermal Free Energies -3321.409967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-69.5678 -19.4281 -12.8131 73.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-928.3783 -497.1543 -474.7868 -171.6485 -71.4889 27.6374

Report data Creative Commons License
This HTML file Creative Commons License