GENERAL INFO

Title: /Pd/BS1/PCF3_3 RETS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69064
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: C15H10F9PPd
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: -1945.45716269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9527 -0.0735 -0.0160 0.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8048 -160.7809 -156.0232 -2.1155 -0.1597 -0.5823

JOB |

Energies

Energy Value Units
SCF Done: -1945.45716269 Eh
Zero-point correction 0.224927 Eh
Thermal correction to Energy 0.250511 Eh
Thermal correction to Enthalpy 0.251455 Eh
Thermal correction to Gibbs Free Energy 0.163848 Eh
Sum of electronic and zero-point Energies -1945.232236 Eh
Sum of electronic and thermal Energies -1945.206652 Eh
Sum of electronic and thermal Enthalpies -1945.205708 Eh
Sum of electronic and thermal Free Energies -1945.293315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9527 -0.0735 -0.0160 0.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8047 -160.7809 -156.0232 -2.1155 -0.1597 -0.5823

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