GENERAL INFO

Title: /in_toluene Pd(PR3)(Tolune)
Browse item: https://www.iochem-bd.org:443/handle/10/7419
Program: Gaussian 09 ES64L-G09RevD.01
Author: Besora, Maria: Institute of Chemical Research of Catalonia
Formula: C 25 H 23 P 1 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: -1434.49019594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0682 0.1120 1.0636 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3251 -168.0734 -171.8903 -2.6598 6.3282 2.4229

JOB |

Energies

Energy Value Units
SCF Done: -1434.49019594 Eh
Zero-point correction 0.392251 Eh
Thermal correction to Energy 0.418786 Eh
Thermal correction to Enthalpy 0.419730 Eh
Thermal correction to Gibbs Free Energy 0.329916 Eh
Sum of electronic and zero-point Energies -1434.097945 Eh
Sum of electronic and thermal Energies -1434.071410 Eh
Sum of electronic and thermal Enthalpies -1434.070466 Eh
Sum of electronic and thermal Free Energies -1434.160280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0682 0.1120 1.0636 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3251 -168.0734 -171.8903 -2.6598 6.3282 2.4229

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