GENERAL INFO

Title: THF_sp2_ts_pdpf3_s_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21264
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF3PPd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -3572.01923807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6672 -3.5991 -0.0051 5.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0341 -106.6412 -96.3132 -10.2631 0.0019 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -3572.01923807 Eh
Zero-point correction 0.099430 Eh
Thermal correction to Energy 0.112485 Eh
Thermal correction to Enthalpy 0.113429 Eh
Thermal correction to Gibbs Free Energy 0.055073 Eh
Sum of electronic and zero-point Energies -3571.919808 Eh
Sum of electronic and thermal Energies -3571.906753 Eh
Sum of electronic and thermal Enthalpies -3571.905809 Eh
Sum of electronic and thermal Free Energies -3571.964165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6672 -3.5991 -0.0051 5.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0341 -106.6412 -96.3132 -10.2631 0.0019 -0.0035

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