GENERAL INFO

Title: /no_Dispersion Pd(PR3)(Toluene)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 25 H 23 P 1 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1434.45531619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9663 0.1804 1.0937 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3947 -167.5100 -171.7892 -2.2195 6.4447 2.6340

JOB |

Energies

Energy Value Units
SCF Done: -1434.45531619 Eh
Zero-point correction 0.392087 Eh
Thermal correction to Energy 0.418669 Eh
Thermal correction to Enthalpy 0.419613 Eh
Thermal correction to Gibbs Free Energy 0.329895 Eh
Sum of electronic and zero-point Energies -1434.063229 Eh
Sum of electronic and thermal Energies -1434.036648 Eh
Sum of electronic and thermal Enthalpies -1434.035703 Eh
Sum of electronic and thermal Free Energies -1434.125421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9663 0.1804 1.0937 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3947 -167.5100 -171.7892 -2.2195 6.4447 2.6340

Report data Creative Commons License
This HTML file Creative Commons License