GENERAL INFO

Title: I1-Pd0-Alk-Sn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199238
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: -1766.96475872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7492 1.0961 0.4292 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7235 -210.2966 -229.2319 -2.6236 1.6819 -0.6088

JOB |

Energies

Energy Value Units
SCF Done: -1766.96475872 Eh
Zero-point correction 0.594877 Eh
Thermal correction to Energy 0.633546 Eh
Thermal correction to Enthalpy 0.634490 Eh
Thermal correction to Gibbs Free Energy 0.520871 Eh
Sum of electronic and zero-point Energies -1766.369882 Eh
Sum of electronic and thermal Energies -1766.331213 Eh
Sum of electronic and thermal Enthalpies -1766.330268 Eh
Sum of electronic and thermal Free Energies -1766.443887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7492 1.0961 0.4292 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7236 -210.2966 -229.2319 -2.6236 1.6818 -0.6088

Report data Creative Commons License
This HTML file Creative Commons License