GENERAL INFO

Title: /no_Dispersion Pd(PR3)(Toluene)2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 32 H 31 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: -1705.67598172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 1.3966 -1.3075 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0777 -189.6778 -241.0913 24.0265 -2.0469 2.2199

JOB |

Energies

Energy Value Units
SCF Done: -1705.67598172 Eh
Zero-point correction 0.517588 Eh
Thermal correction to Energy 0.552054 Eh
Thermal correction to Enthalpy 0.552999 Eh
Thermal correction to Gibbs Free Energy 0.446573 Eh
Sum of electronic and zero-point Energies -1705.158394 Eh
Sum of electronic and thermal Energies -1705.123927 Eh
Sum of electronic and thermal Enthalpies -1705.122983 Eh
Sum of electronic and thermal Free Energies -1705.229409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5830 1.3966 -1.3075 2.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0777 -189.6778 -241.0913 24.0265 -2.0469 2.2199

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