GENERAL INFO

Title: THF_sp2_ts_pdpf32_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21268
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF6P2Pd
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: -4213.01286126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 0.4542 1.9824 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0455 -143.5711 -128.2629 -1.7756 -5.0071 -4.4646

JOB |

Energies

Energy Value Units
SCF Done: -4213.01286126 Eh
Zero-point correction 0.108282 Eh
Thermal correction to Energy 0.127417 Eh
Thermal correction to Enthalpy 0.128361 Eh
Thermal correction to Gibbs Free Energy 0.054505 Eh
Sum of electronic and zero-point Energies -4212.904579 Eh
Sum of electronic and thermal Energies -4212.885444 Eh
Sum of electronic and thermal Enthalpies -4212.884500 Eh
Sum of electronic and thermal Free Energies -4212.958356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0897 0.4542 1.9824 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0455 -143.5711 -128.2629 -1.7756 -5.0071 -4.4646

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