GENERAL INFO

Title: THF_sp2_ts_pdpme3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21218
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C9H14BrPPd
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: -3392.13927442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1901 -8.4978 0.3513 9.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9337 -124.8827 -99.7707 4.5329 1.7674 2.4716

JOB |

Energies

Energy Value Units
SCF Done: -3392.13927442 Eh
Zero-point correction 0.204066 Eh
Thermal correction to Energy 0.219736 Eh
Thermal correction to Enthalpy 0.220680 Eh
Thermal correction to Gibbs Free Energy 0.158784 Eh
Sum of electronic and zero-point Energies -3391.935209 Eh
Sum of electronic and thermal Energies -3391.919538 Eh
Sum of electronic and thermal Enthalpies -3391.918594 Eh
Sum of electronic and thermal Free Energies -3391.980490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1901 -8.4978 0.3513 9.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9337 -124.8827 -99.7707 4.5329 1.7674 2.4716

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