GENERAL INFO

Title: THF_sp2_ts_pdpf3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21265
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: -3572.01929564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6834 -3.6062 -0.0003 5.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0514 -106.6480 -96.3229 10.2699 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -3572.01929564 Eh
Zero-point correction 0.099450 Eh
Thermal correction to Energy 0.112486 Eh
Thermal correction to Enthalpy 0.113430 Eh
Thermal correction to Gibbs Free Energy 0.055316 Eh
Sum of electronic and zero-point Energies -3571.919846 Eh
Sum of electronic and thermal Energies -3571.906809 Eh
Sum of electronic and thermal Enthalpies -3571.905865 Eh
Sum of electronic and thermal Free Energies -3571.963979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6834 -3.6062 -0.0003 5.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0514 -106.6480 -96.3229 10.2699 0.0010 -0.0007

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