GENERAL INFO

Title: DMF_sp2_ts_pdpph3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21327
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C24H20BrPPd
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: -3967.33339188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1585 3.7181 0.0432 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4007 -179.0296 -171.1732 13.5345 -0.1141 0.3090

JOB |

Energies

Energy Value Units
SCF Done: -3967.33339188 Eh
Zero-point correction 0.365064 Eh
Thermal correction to Energy 0.390412 Eh
Thermal correction to Enthalpy 0.391356 Eh
Thermal correction to Gibbs Free Energy 0.301406 Eh
Sum of electronic and zero-point Energies -3966.968328 Eh
Sum of electronic and thermal Energies -3966.942980 Eh
Sum of electronic and thermal Enthalpies -3966.942036 Eh
Sum of electronic and thermal Free Energies -3967.031986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1585 3.7181 0.0432 6.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4006 -179.0296 -171.1731 13.5345 -0.1141 0.3090

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