GENERAL INFO

Title: THF_sp2_ts_pdpf3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21266
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF3PPd
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: -3572.01923250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6466 -3.6054 0.0006 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0689 -106.6507 -96.3049 10.3237 0.0015 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -3572.01923250 Eh
Zero-point correction 0.099398 Eh
Thermal correction to Energy 0.112475 Eh
Thermal correction to Enthalpy 0.113419 Eh
Thermal correction to Gibbs Free Energy 0.054346 Eh
Sum of electronic and zero-point Energies -3571.919835 Eh
Sum of electronic and thermal Energies -3571.906757 Eh
Sum of electronic and thermal Enthalpies -3571.905813 Eh
Sum of electronic and thermal Free Energies -3571.964886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6466 -3.6054 0.0006 5.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0689 -106.6507 -96.3049 10.3237 0.0015 -0.0011

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