GENERAL INFO

Title: DMF_sp2_ts_pdph3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21313
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H8BrPPd
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: -3274.17863695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4910 -4.3332 0.0001 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6486 -91.6899 -83.1695 -0.9826 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -3274.17863695 Eh
Zero-point correction 0.116811 Eh
Thermal correction to Energy 0.127840 Eh
Thermal correction to Enthalpy 0.128785 Eh
Thermal correction to Gibbs Free Energy 0.076613 Eh
Sum of electronic and zero-point Energies -3274.061826 Eh
Sum of electronic and thermal Energies -3274.050797 Eh
Sum of electronic and thermal Enthalpies -3274.049852 Eh
Sum of electronic and thermal Free Energies -3274.102024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4910 -4.3332 0.0001 4.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6486 -91.6899 -83.1695 -0.9826 -0.0004 -0.0003

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