GENERAL INFO

Title: Zr6-P
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1200
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H49O35PZr6
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: -4047.94168989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1532 -3.9834 -2.8477 8.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.1406 -453.0626 -398.0160 -16.0628 -33.4854 -5.4860

JOB |

Energies

Energy Value Units
SCF Done: -4047.94168989 Eh
Zero-point correction 0.789836 Eh
Thermal correction to Energy 0.875244 Eh
Thermal correction to Enthalpy 0.876188 Eh
Thermal correction to Gibbs Free Energy 0.670203 Eh
Sum of electronic and zero-point Energies -4047.151853 Eh
Sum of electronic and thermal Energies -4047.066446 Eh
Sum of electronic and thermal Enthalpies -4047.065502 Eh
Sum of electronic and thermal Free Energies -4047.271487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1532 -3.9834 -2.8477 8.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.1407 -453.0626 -398.0161 -16.0628 -33.4854 -5.4860

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