GENERAL INFO

Title: /Pd/BS1/NHC A2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69044
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H13BrN2Pd
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: -3235.91668583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 -11.9631 -3.0050 12.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3292 -117.6060 -96.8448 6.8848 0.7751 -1.2228

JOB |

Energies

Energy Value Units
SCF Done: -3235.91668583 Eh
Zero-point correction 0.221135 Eh
Thermal correction to Energy 0.237447 Eh
Thermal correction to Enthalpy 0.238391 Eh
Thermal correction to Gibbs Free Energy 0.173872 Eh
Sum of electronic and zero-point Energies -3235.695551 Eh
Sum of electronic and thermal Energies -3235.679239 Eh
Sum of electronic and thermal Enthalpies -3235.678295 Eh
Sum of electronic and thermal Free Energies -3235.742813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9220 -11.9631 -3.0050 12.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3292 -117.6060 -96.8448 6.8848 0.7751 -1.2228

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