GENERAL INFO

Title: /Pd/BS1/NHC A3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69045
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H21BN2O3Pd
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -1148.59386800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2071 1.5303 -1.1882 9.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8781 -154.5511 -145.2797 -0.7243 1.4864 4.4267

JOB |

Energies

Energy Value Units
SCF Done: -1148.59386800 Eh
Zero-point correction 0.361167 Eh
Thermal correction to Energy 0.385753 Eh
Thermal correction to Enthalpy 0.386697 Eh
Thermal correction to Gibbs Free Energy 0.303975 Eh
Sum of electronic and zero-point Energies -1148.232701 Eh
Sum of electronic and thermal Energies -1148.208115 Eh
Sum of electronic and thermal Enthalpies -1148.207171 Eh
Sum of electronic and thermal Free Energies -1148.289893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2071 1.5303 -1.1882 9.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8780 -154.5510 -145.2797 -0.7243 1.4863 4.4267

Report data Creative Commons License
This HTML file Creative Commons License