GENERAL INFO

Title: DMF_sp2_ts_pdpf3_s_cis2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21325
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H5BrF3PPd
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: -3572.01880215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3514 1.0631 0.0002 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5115 -95.8466 -96.9478 7.2380 0.0012 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -3572.01880215 Eh
Zero-point correction 0.099004 Eh
Thermal correction to Energy 0.112213 Eh
Thermal correction to Enthalpy 0.113157 Eh
Thermal correction to Gibbs Free Energy 0.054131 Eh
Sum of electronic and zero-point Energies -3571.919798 Eh
Sum of electronic and thermal Energies -3571.906589 Eh
Sum of electronic and thermal Enthalpies -3571.905645 Eh
Sum of electronic and thermal Free Energies -3571.964671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3514 1.0631 0.0002 2.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5115 -95.8466 -96.9478 7.2380 0.0012 -0.0006

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