GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMF
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21248
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -3853.28812225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0687 -0.2753 3.5040 13.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4098 -127.4263 -139.8446 4.2645 14.6725 -6.9677

JOB |

Energies

Energy Value Units
SCF Done: -3853.28812225 Eh
Zero-point correction 0.318593 Eh
Thermal correction to Energy 0.342283 Eh
Thermal correction to Enthalpy 0.343227 Eh
Thermal correction to Gibbs Free Energy 0.263467 Eh
Sum of electronic and zero-point Energies -3852.969529 Eh
Sum of electronic and thermal Energies -3852.945839 Eh
Sum of electronic and thermal Enthalpies -3852.944895 Eh
Sum of electronic and thermal Free Energies -3853.024655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0687 -0.2753 3.5040 13.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4098 -127.4263 -139.8446 4.2645 14.6725 -6.9677

Report data Creative Commons License
This HTML file Creative Commons License