GENERAL INFO

Title: /Pd/BS1/PMe3 TMTS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69050
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H22BO3PPd
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: -1304.84067142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4978 4.3958 1.7237 4.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4319 -122.0974 -155.2372 -1.3173 1.1826 -1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1304.84067142 Eh
Zero-point correction 0.344212 Eh
Thermal correction to Energy 0.368696 Eh
Thermal correction to Enthalpy 0.369640 Eh
Thermal correction to Gibbs Free Energy 0.288685 Eh
Sum of electronic and zero-point Energies -1304.496460 Eh
Sum of electronic and thermal Energies -1304.471976 Eh
Sum of electronic and thermal Enthalpies -1304.471032 Eh
Sum of electronic and thermal Free Energies -1304.551987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4978 4.3958 1.7237 4.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4319 -122.0974 -155.2371 -1.3174 1.1826 -1.7926

Report data Creative Commons License
This HTML file Creative Commons License