GENERAL INFO

Title: /Pd/BS1/PMe3 A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69051
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: -3392.15285441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -0.6177 1.6944 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1823 -107.5634 -98.1807 -6.9486 4.1019 8.1951

JOB |

Energies

Energy Value Units
SCF Done: -3392.15285441 Eh
Zero-point correction 0.206134 Eh
Thermal correction to Energy 0.222179 Eh
Thermal correction to Enthalpy 0.223123 Eh
Thermal correction to Gibbs Free Energy 0.159066 Eh
Sum of electronic and zero-point Energies -3391.946721 Eh
Sum of electronic and thermal Energies -3391.930675 Eh
Sum of electronic and thermal Enthalpies -3391.929731 Eh
Sum of electronic and thermal Free Energies -3391.993788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -0.6176 1.6944 2.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1824 -107.5633 -98.1807 -6.9486 4.1019 8.1951

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