GENERAL INFO

Title: thf_sp2_ts_pdpme32_s_translliulliu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21250
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: -3853.28108452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4057 4.5242 -4.1967 6.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5418 -137.3806 -148.1499 5.3958 -0.2543 7.6522

JOB |

Energies

Energy Value Units
SCF Done: -3853.28108452 Eh
Zero-point correction 0.317628 Eh
Thermal correction to Energy 0.342036 Eh
Thermal correction to Enthalpy 0.342980 Eh
Thermal correction to Gibbs Free Energy 0.259323 Eh
Sum of electronic and zero-point Energies -3852.963456 Eh
Sum of electronic and thermal Energies -3852.939049 Eh
Sum of electronic and thermal Enthalpies -3852.938105 Eh
Sum of electronic and thermal Free Energies -3853.021761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4057 4.5242 -4.1967 6.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5418 -137.3806 -148.1499 5.3958 -0.2543 7.6522

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