GENERAL INFO

Title: Zr-(OH)4
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1222
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H40O32Zr6
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: -3322.88199105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9667 0.2914 -0.3603 6.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.7426 -366.3742 -358.4671 0.1982 0.4209 -2.8611

JOB |

Energies

Energy Value Units
SCF Done: -3322.88199105 Eh
Zero-point correction 0.648881 Eh
Thermal correction to Energy 0.724620 Eh
Thermal correction to Enthalpy 0.725564 Eh
Thermal correction to Gibbs Free Energy 0.541374 Eh
Sum of electronic and zero-point Energies -3322.233110 Eh
Sum of electronic and thermal Energies -3322.157371 Eh
Sum of electronic and thermal Enthalpies -3322.156427 Eh
Sum of electronic and thermal Free Energies -3322.340617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9667 0.2914 -0.3603 6.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.7429 -366.3742 -358.4671 0.1981 0.4209 -2.8611

Report data Creative Commons License
This HTML file Creative Commons License