GENERAL INFO

Title: Pd-Alk-I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199235
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C29H27INPPd
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1655.28821383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2679 -16.6870 -0.0854 17.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1853 -246.1877 -199.0916 -10.9896 1.4837 -3.2571

JOB |

Energies

Energy Value Units
SCF Done: -1655.28821383 Eh
Zero-point correction 0.487581 Eh
Thermal correction to Energy 0.518799 Eh
Thermal correction to Enthalpy 0.519743 Eh
Thermal correction to Gibbs Free Energy 0.421987 Eh
Sum of electronic and zero-point Energies -1654.800633 Eh
Sum of electronic and thermal Energies -1654.769415 Eh
Sum of electronic and thermal Enthalpies -1654.768471 Eh
Sum of electronic and thermal Free Energies -1654.866227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2679 -16.6870 -0.0854 17.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1854 -246.1877 -199.0916 -10.9896 1.4838 -3.2571

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