GENERAL INFO

Title: DMF_sp2_ts_pdpf32_c_trans2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21319
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: -4213.01532782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 0.4646 2.1702 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9258 -144.6280 -128.3520 -1.7961 -5.2385 -4.6127

JOB |

Energies

Energy Value Units
SCF Done: -4213.01532782 Eh
Zero-point correction 0.108105 Eh
Thermal correction to Energy 0.127284 Eh
Thermal correction to Enthalpy 0.128228 Eh
Thermal correction to Gibbs Free Energy 0.054316 Eh
Sum of electronic and zero-point Energies -4212.907223 Eh
Sum of electronic and thermal Energies -4212.888044 Eh
Sum of electronic and thermal Enthalpies -4212.887100 Eh
Sum of electronic and thermal Free Energies -4212.961011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1263 0.4646 2.1702 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9258 -144.6280 -128.3520 -1.7961 -5.2385 -4.6127

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