GENERAL INFO

Title: DMF_sp2_ts_pdpf32_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21320
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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -4213.01532789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 0.4652 2.1700 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9269 -144.6279 -128.3515 1.7973 5.2382 -4.6141

JOB |

Energies

Energy Value Units
SCF Done: -4213.01532789 Eh
Zero-point correction 0.108106 Eh
Thermal correction to Energy 0.127284 Eh
Thermal correction to Enthalpy 0.128229 Eh
Thermal correction to Gibbs Free Energy 0.054329 Eh
Sum of electronic and zero-point Energies -4212.907221 Eh
Sum of electronic and thermal Energies -4212.888044 Eh
Sum of electronic and thermal Enthalpies -4212.887099 Eh
Sum of electronic and thermal Free Energies -4212.960999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 0.4652 2.1700 3.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9269 -144.6279 -128.3515 1.7973 5.2382 -4.6141

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