GENERAL INFO

Title: DMF_sp2_ts_pdpme3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21332
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C9H14BrPPd
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: -3392.15736898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0900 -3.8876 0.0095 5.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5884 -109.3774 -101.7751 6.4320 0.0205 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -3392.15736898 Eh
Zero-point correction 0.204026 Eh
Thermal correction to Energy 0.219752 Eh
Thermal correction to Enthalpy 0.220696 Eh
Thermal correction to Gibbs Free Energy 0.157882 Eh
Sum of electronic and zero-point Energies -3391.953343 Eh
Sum of electronic and thermal Energies -3391.937617 Eh
Sum of electronic and thermal Enthalpies -3391.936673 Eh
Sum of electronic and thermal Free Energies -3391.999487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0900 -3.8876 0.0095 5.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5884 -109.3774 -101.7751 6.4320 0.0205 -0.0055

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