GENERAL INFO

Title: Pd-Alk-Sn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199234
Program: Gaussian 09 ES64L-G09RevE.01
Author: Peñas-Defrutos, Marconi N.
Formula: C32H36NPPdSn
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: -1766.97108259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5770 3.8668 0.4508 10.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1931 -223.0884 -220.6297 0.1912 0.5471 -0.2083

JOB |

Energies

Energy Value Units
SCF Done: -1766.97108259 Eh
Zero-point correction 0.594256 Eh
Thermal correction to Energy 0.633488 Eh
Thermal correction to Enthalpy 0.634433 Eh
Thermal correction to Gibbs Free Energy 0.518347 Eh
Sum of electronic and zero-point Energies -1766.376826 Eh
Sum of electronic and thermal Energies -1766.337594 Eh
Sum of electronic and thermal Enthalpies -1766.336650 Eh
Sum of electronic and thermal Free Energies -1766.452735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5770 3.8668 0.4508 10.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1931 -223.0884 -220.6297 0.1912 0.5471 -0.2083

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