GENERAL INFO

Title: THF_sp2_ts_pdpme3_s_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21217
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: -3392.15579363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8949 -3.6436 0.0190 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9897 -109.6454 -101.9550 6.1422 0.0145 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -3392.15579363 Eh
Zero-point correction 0.203945 Eh
Thermal correction to Energy 0.219734 Eh
Thermal correction to Enthalpy 0.220679 Eh
Thermal correction to Gibbs Free Energy 0.157345 Eh
Sum of electronic and zero-point Energies -3391.951848 Eh
Sum of electronic and thermal Energies -3391.936059 Eh
Sum of electronic and thermal Enthalpies -3391.935115 Eh
Sum of electronic and thermal Free Energies -3391.998449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8949 -3.6436 0.0190 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9897 -109.6454 -101.9550 6.1422 0.0145 0.0141

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