GENERAL INFO

Title: THF_sp2_ts_pdph3_c_trans2b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21259
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H8BrPPd
Calculation type: Geometry optimization TS
Method(s): b3lyp thf
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3274.17719939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 -4.1649 0.0000 4.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6973 -91.7717 -83.3023 -0.6858 -0.0009 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3274.17719939 Eh
Zero-point correction 0.116866 Eh
Thermal correction to Energy 0.127881 Eh
Thermal correction to Enthalpy 0.128826 Eh
Thermal correction to Gibbs Free Energy 0.076687 Eh
Sum of electronic and zero-point Energies -3274.060333 Eh
Sum of electronic and thermal Energies -3274.049318 Eh
Sum of electronic and thermal Enthalpies -3274.048374 Eh
Sum of electronic and thermal Free Energies -3274.100513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 -4.1649 0.0000 4.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6973 -91.7717 -83.3023 -0.6858 -0.0009 -0.0010

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