GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall19b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21237
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: -3853.28192810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4793 3.9536 3.0386 6.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2261 -134.3078 -144.5318 8.9898 2.6568 -7.9449

JOB |

Energies

Energy Value Units
SCF Done: -3853.28192810 Eh
Zero-point correction 0.317451 Eh
Thermal correction to Energy 0.341752 Eh
Thermal correction to Enthalpy 0.342696 Eh
Thermal correction to Gibbs Free Energy 0.258605 Eh
Sum of electronic and zero-point Energies -3852.964477 Eh
Sum of electronic and thermal Energies -3852.940176 Eh
Sum of electronic and thermal Enthalpies -3852.939232 Eh
Sum of electronic and thermal Free Energies -3853.023323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4793 3.9536 3.0386 6.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2261 -134.3078 -144.5318 8.9898 2.6568 -7.9449

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