GENERAL INFO

Title: THF_sp2_ts_pdpme3_c_trans
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21219
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: -3392.15579598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8987 -3.6280 0.0234 5.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9914 -109.6155 -101.9641 6.1618 0.0243 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -3392.15579598 Eh
Zero-point correction 0.204095 Eh
Thermal correction to Energy 0.219808 Eh
Thermal correction to Enthalpy 0.220752 Eh
Thermal correction to Gibbs Free Energy 0.157957 Eh
Sum of electronic and zero-point Energies -3391.951701 Eh
Sum of electronic and thermal Energies -3391.935988 Eh
Sum of electronic and thermal Enthalpies -3391.935044 Eh
Sum of electronic and thermal Free Energies -3391.997839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8987 -3.6280 0.0234 5.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9914 -109.6155 -101.9641 6.1618 0.0243 0.0069

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