GENERAL INFO

Title: /Pd/BS1/PMe3 A0
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69052
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C6H18P2Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1050.21674054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.1005 -0.1177 0.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0599 -86.1784 -87.2409 0.1456 -0.1357 -0.1558

JOB |

Energies

Energy Value Units
SCF Done: -1050.21674054 Eh
Zero-point correction 0.230050 Eh
Thermal correction to Energy 0.246708 Eh
Thermal correction to Enthalpy 0.247652 Eh
Thermal correction to Gibbs Free Energy 0.183400 Eh
Sum of electronic and zero-point Energies -1049.986691 Eh
Sum of electronic and thermal Energies -1049.970033 Eh
Sum of electronic and thermal Enthalpies -1049.969089 Eh
Sum of electronic and thermal Free Energies -1050.033340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 0.1005 -0.1177 0.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0599 -86.1784 -87.2409 0.1456 -0.1357 -0.1558

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