GENERAL INFO

Title: /Pd/BS1/PMe3 A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69049
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H19PPd
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: -1052.41247478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 0.2943 -0.1524 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0686 -115.8993 -114.7413 -0.1885 -1.3821 -1.2786

JOB |

Energies

Energy Value Units
SCF Done: -1052.41247478 Eh
Zero-point correction 0.297753 Eh
Thermal correction to Energy 0.316874 Eh
Thermal correction to Enthalpy 0.317818 Eh
Thermal correction to Gibbs Free Energy 0.247354 Eh
Sum of electronic and zero-point Energies -1052.114722 Eh
Sum of electronic and thermal Energies -1052.095601 Eh
Sum of electronic and thermal Enthalpies -1052.094657 Eh
Sum of electronic and thermal Free Energies -1052.165121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 0.2943 -0.1524 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0686 -115.8993 -114.7413 -0.1885 -1.3821 -1.2786

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