GENERAL INFO

Title: /no_Dispersion Pd(PR3)2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 30 P 2 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: -2198.53022815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 -0.1552 -0.0050 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8168 -237.7867 -238.5944 -3.2735 0.1492 0.3906

JOB |

Energies

Energy Value Units
SCF Done: -2198.53022815 Eh
Zero-point correction 0.534653 Eh
Thermal correction to Energy 0.571543 Eh
Thermal correction to Enthalpy 0.572487 Eh
Thermal correction to Gibbs Free Energy 0.457055 Eh
Sum of electronic and zero-point Energies -2197.995575 Eh
Sum of electronic and thermal Energies -2197.958685 Eh
Sum of electronic and thermal Enthalpies -2197.957741 Eh
Sum of electronic and thermal Free Energies -2198.073173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 -0.1552 -0.0050 0.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.8168 -237.7867 -238.5944 -3.2735 0.1492 0.3906

Report data Creative Commons License
This HTML file Creative Commons License