GENERAL INFO

Title: THF_sp2_ts_pdpme3_c_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21230
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: -3392.15339772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7385 2.8594 -0.0026 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0774 -102.3884 -102.1981 -3.0900 0.0000 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -3392.15339772 Eh
Zero-point correction 0.204684 Eh
Thermal correction to Energy 0.220403 Eh
Thermal correction to Enthalpy 0.221348 Eh
Thermal correction to Gibbs Free Energy 0.156927 Eh
Sum of electronic and zero-point Energies -3391.948714 Eh
Sum of electronic and thermal Energies -3391.932994 Eh
Sum of electronic and thermal Enthalpies -3391.932050 Eh
Sum of electronic and thermal Free Energies -3391.996470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7385 2.8594 -0.0026 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0774 -102.3884 -102.1981 -3.0900 0.0000 0.0018

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