GENERAL INFO

Title: /Pd/BS1/PCF3_3 OATS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69056
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C9H5BrF9PPd
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 0 1 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: -4285.25200402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 2.7372 0.6531 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1152 -136.5826 -143.3456 0.2006 1.2832 0.0399

JOB |

Energies

Energy Value Units
SCF Done: -4285.25200402 Eh
Zero-point correction 0.135676 Eh
Thermal correction to Energy 0.157728 Eh
Thermal correction to Enthalpy 0.158672 Eh
Thermal correction to Gibbs Free Energy 0.079384 Eh
Sum of electronic and zero-point Energies -4285.116328 Eh
Sum of electronic and thermal Energies -4285.094276 Eh
Sum of electronic and thermal Enthalpies -4285.093332 Eh
Sum of electronic and thermal Free Energies -4285.172620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0519 2.7372 0.6531 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1152 -136.5826 -143.3456 0.2006 1.2832 0.0399

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