GENERAL INFO

Title: /Pd/BS1/NHC A5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69040
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H18N2Pd
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: -896.134679499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3578 0.2217 0.2480 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8016 -113.4075 -129.0180 -10.5509 -4.2311 -2.5182

JOB |

Energies

Energy Value Units
SCF Done: -896.134679499 Eh
Zero-point correction 0.311610 Eh
Thermal correction to Energy 0.331118 Eh
Thermal correction to Enthalpy 0.332062 Eh
Thermal correction to Gibbs Free Energy 0.260400 Eh
Sum of electronic and zero-point Energies -895.823070 Eh
Sum of electronic and thermal Energies -895.803561 Eh
Sum of electronic and thermal Enthalpies -895.802617 Eh
Sum of electronic and thermal Free Energies -895.874280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3578 0.2217 0.2480 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8016 -113.4075 -129.0180 -10.5509 -4.2311 -2.5182

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