GENERAL INFO

Title: Zr-Cl2-OH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1230
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C16H39Cl2O30Zr6
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: -4092.13299451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 5.3369 17.6169 18.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.1987 -372.7947 -308.6613 9.9278 -1.9300 -6.5795

JOB |

Energies

Energy Value Units
SCF Done: -4092.13299451 Eh
Zero-point correction 0.637544 Eh
Thermal correction to Energy 0.713959 Eh
Thermal correction to Enthalpy 0.714903 Eh
Thermal correction to Gibbs Free Energy 0.526758 Eh
Sum of electronic and zero-point Energies -4091.495451 Eh
Sum of electronic and thermal Energies -4091.419036 Eh
Sum of electronic and thermal Enthalpies -4091.418092 Eh
Sum of electronic and thermal Free Energies -4091.606236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0510 5.3369 17.6168 18.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.1988 -372.7947 -308.6614 9.9278 -1.9300 -6.5795

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