GENERAL INFO

Title: Zr6-S
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1212
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C26H52NO37PZr6
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: -4483.49127885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2754 6.1895 5.9046 16.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-506.7563 -432.9829 -419.9791 13.2329 36.3933 39.4612

JOB |

Energies

Energy Value Units
SCF Done: -4483.49127885 Eh
Zero-point correction 0.872678 Eh
Thermal correction to Energy 0.965418 Eh
Thermal correction to Enthalpy 0.966362 Eh
Thermal correction to Gibbs Free Energy 0.745426 Eh
Sum of electronic and zero-point Energies -4482.618601 Eh
Sum of electronic and thermal Energies -4482.525861 Eh
Sum of electronic and thermal Enthalpies -4482.524917 Eh
Sum of electronic and thermal Free Energies -4482.745853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2754 6.1895 5.9046 16.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-506.7564 -432.9830 -419.9791 13.2331 36.3933 39.4610

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