GENERAL INFO

Title: Zr6-Cl3
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1234
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H38Cl3O29Zr6
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: -4476.52711583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 -0.4867 19.0560 19.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1011 -404.5035 -305.9321 1.5269 -1.4408 -0.7763

JOB |

Energies

Energy Value Units
SCF Done: -4476.52711583 Eh
Zero-point correction 0.625599 Eh
Thermal correction to Energy 0.701919 Eh
Thermal correction to Enthalpy 0.702863 Eh
Thermal correction to Gibbs Free Energy 0.514960 Eh
Sum of electronic and zero-point Energies -4475.901516 Eh
Sum of electronic and thermal Energies -4475.825197 Eh
Sum of electronic and thermal Enthalpies -4475.824253 Eh
Sum of electronic and thermal Free Energies -4476.012156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 -0.4867 19.0560 19.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.1011 -404.5035 -305.9321 1.5269 -1.4408 -0.7762

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