GENERAL INFO

Title: /in_toluene Pd(PR3)2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8569
Program: Gaussian 09 ES64L-G09RevD.01
Author: Besora, Maria
Formula: C 36 H 30 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: -2198.58256371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1788 -0.6715 0.0272 0.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4529 -237.4657 -239.2417 -2.9417 0.3710 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -2198.58256371 Eh
Zero-point correction 0.535225 Eh
Thermal correction to Energy 0.571894 Eh
Thermal correction to Enthalpy 0.572838 Eh
Thermal correction to Gibbs Free Energy 0.458977 Eh
Sum of electronic and zero-point Energies -2198.047339 Eh
Sum of electronic and thermal Energies -2198.010670 Eh
Sum of electronic and thermal Enthalpies -2198.009725 Eh
Sum of electronic and thermal Free Energies -2198.123587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1788 -0.6715 0.0272 0.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4529 -237.4657 -239.2417 -2.9417 0.3710 0.0480

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