GENERAL INFO

Title: Zr6-Pminus
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1198
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H48O35PZr6
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: -4047.47145428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.5013 -13.6746 2.5474 30.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-593.4526 -499.7812 -455.1482 -84.1450 8.8075 0.6021

JOB |

Energies

Energy Value Units
SCF Done: -4047.47145428 Eh
Zero-point correction 0.778241 Eh
Thermal correction to Energy 0.862963 Eh
Thermal correction to Enthalpy 0.863907 Eh
Thermal correction to Gibbs Free Energy 0.660031 Eh
Sum of electronic and zero-point Energies -4046.693213 Eh
Sum of electronic and thermal Energies -4046.608491 Eh
Sum of electronic and thermal Enthalpies -4046.607547 Eh
Sum of electronic and thermal Free Energies -4046.811423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.5013 -13.6746 2.5474 30.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-593.4523 -499.7810 -455.1480 -84.1447 8.8073 0.6021

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