GENERAL INFO

Title: /Pd/BS1/NHC OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69038
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C11H13BrN2Pd
Calculation type: Geometry optimization TS
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: -3235.86672836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4683 0.3855 -0.5448 6.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6607 -97.0278 -112.5195 3.1460 -0.9809 -3.5118

JOB |

Energies

Energy Value Units
SCF Done: -3235.86672836 Eh
Zero-point correction 0.219142 Eh
Thermal correction to Energy 0.235263 Eh
Thermal correction to Enthalpy 0.236207 Eh
Thermal correction to Gibbs Free Energy 0.171427 Eh
Sum of electronic and zero-point Energies -3235.647587 Eh
Sum of electronic and thermal Energies -3235.631466 Eh
Sum of electronic and thermal Enthalpies -3235.630522 Eh
Sum of electronic and thermal Free Energies -3235.695301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4683 0.3856 -0.5448 6.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6607 -97.0277 -112.5195 3.1460 -0.9809 -3.5118

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