GENERAL INFO

Title: /Pd/BS1/NHC RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69046
Program: Gaussian 09 AS64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C17H18N2Pd
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: -896.074505777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8163 -1.5700 -0.1357 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9399 -135.5230 -111.3369 1.0183 1.2205 -2.5254

JOB |

Energies

Energy Value Units
SCF Done: -896.074505777 Eh
Zero-point correction 0.308861 Eh
Thermal correction to Energy 0.328321 Eh
Thermal correction to Enthalpy 0.329266 Eh
Thermal correction to Gibbs Free Energy 0.257403 Eh
Sum of electronic and zero-point Energies -895.765645 Eh
Sum of electronic and thermal Energies -895.746184 Eh
Sum of electronic and thermal Enthalpies -895.745240 Eh
Sum of electronic and thermal Free Energies -895.817103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8163 -1.5700 -0.1357 6.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9399 -135.5231 -111.3369 1.0183 1.2205 -2.5254

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