GENERAL INFO

Title: /Pd/BS1/NHC A1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69042
Program: Gaussian 09 ES64L-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: -3235.87494107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2561 -0.9959 0.6229 5.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8493 -118.5812 -103.7324 -18.3797 -6.8528 4.2487

JOB |

Energies

Energy Value Units
SCF Done: -3235.87494107 Eh
Zero-point correction 0.220294 Eh
Thermal correction to Energy 0.236611 Eh
Thermal correction to Enthalpy 0.237555 Eh
Thermal correction to Gibbs Free Energy 0.172424 Eh
Sum of electronic and zero-point Energies -3235.654647 Eh
Sum of electronic and thermal Energies -3235.638330 Eh
Sum of electronic and thermal Enthalpies -3235.637386 Eh
Sum of electronic and thermal Free Energies -3235.702517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2560 -0.9959 0.6228 5.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8493 -118.5813 -103.7325 -18.3797 -6.8528 4.2486

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