GENERAL INFO

Title: Zr6-Pplus
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1202
Program: Gaussian 16 ES64L-G16RevA.03
Author: Solé-Daura, Albert
Formula: C20H50O35PZr6
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: -4048.36718417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 14.3548 16.9648 22.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.5224 -327.1830 -320.6334 -24.4665 -3.8886 61.0234

JOB |

Energies

Energy Value Units
SCF Done: -4048.36718417 Eh
Zero-point correction 0.801585 Eh
Thermal correction to Energy 0.888018 Eh
Thermal correction to Enthalpy 0.888962 Eh
Thermal correction to Gibbs Free Energy 0.681237 Eh
Sum of electronic and zero-point Energies -4047.565599 Eh
Sum of electronic and thermal Energies -4047.479166 Eh
Sum of electronic and thermal Enthalpies -4047.478222 Eh
Sum of electronic and thermal Free Energies -4047.685947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 14.3548 16.9648 22.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.5222 -327.1830 -320.6332 -24.4665 -3.8886 61.0235

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