GENERAL INFO

Title: THF_sp2_ts_pdph3_s_cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21254
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C6H8BrPPd
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: -3274.17719940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -4.1634 0.0007 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7046 -91.7661 -83.3022 0.6883 0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3274.17719940 Eh
Zero-point correction 0.116865 Eh
Thermal correction to Energy 0.127882 Eh
Thermal correction to Enthalpy 0.128826 Eh
Thermal correction to Gibbs Free Energy 0.076675 Eh
Sum of electronic and zero-point Energies -3274.060334 Eh
Sum of electronic and thermal Energies -3274.049317 Eh
Sum of electronic and thermal Enthalpies -3274.048373 Eh
Sum of electronic and thermal Free Energies -3274.100525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3859 -4.1634 0.0007 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7046 -91.7661 -83.3022 0.6883 0.0010 0.0001

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