GENERAL INFO

Title: /in_toluene Pd(PR3)2(Toluene)
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 43 H 38 P 2 Pd 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -2469.83445346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 1.5822 2.8151 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.3205 -247.7328 -238.5235 13.9258 27.3112 33.3751

JOB |

Energies

Energy Value Units
SCF Done: -2469.83445346 Eh
Zero-point correction 0.660779 Eh
Thermal correction to Energy 0.704591 Eh
Thermal correction to Enthalpy 0.705535 Eh
Thermal correction to Gibbs Free Energy 0.581062 Eh
Sum of electronic and zero-point Energies -2469.173675 Eh
Sum of electronic and thermal Energies -2469.129863 Eh
Sum of electronic and thermal Enthalpies -2469.128919 Eh
Sum of electronic and thermal Free Energies -2469.253392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 1.5822 2.8151 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.3205 -247.7328 -238.5236 13.9258 27.3112 33.3751

Report data Creative Commons License
This HTML file Creative Commons License