GENERAL INFO

Title: /Pd/BS1/PMe3 A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69053
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H14BrPPd
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: -3392.18944299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6410 0.7989 -0.0533 10.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5388 -97.8498 -100.8762 0.2470 -0.0287 0.0355

JOB |

Energies

Energy Value Units
SCF Done: -3392.18944299 Eh
Zero-point correction 0.206904 Eh
Thermal correction to Energy 0.222829 Eh
Thermal correction to Enthalpy 0.223773 Eh
Thermal correction to Gibbs Free Energy 0.160911 Eh
Sum of electronic and zero-point Energies -3391.982539 Eh
Sum of electronic and thermal Energies -3391.966614 Eh
Sum of electronic and thermal Enthalpies -3391.965670 Eh
Sum of electronic and thermal Free Energies -3392.028532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6410 0.7989 -0.0533 10.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5388 -97.8498 -100.8762 0.2470 -0.0287 0.0355

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