GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21233
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 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: -3853.28812225 Eh
Zero-point correction 0.318589 Eh
Thermal correction to Energy 0.342281 Eh
Thermal correction to Enthalpy 0.343225 Eh
Thermal correction to Gibbs Free Energy 0.263471 Eh
Sum of electronic and zero-point Energies -3852.969533 Eh
Sum of electronic and thermal Energies -3852.945842 Eh
Sum of electronic and thermal Enthalpies -3852.944898 Eh
Sum of electronic and thermal Free Energies -3853.024651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0663 -0.2750 3.5037 13.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3998 -127.4315 -139.8467 4.2654 14.6709 -6.9699

JOB |

Energies

Energy Value Units
SCF Done: -3853.28812225 Eh
Zero-point correction 0.318586 Eh
Thermal correction to Energy 0.342279 Eh
Thermal correction to Enthalpy 0.343223 Eh
Thermal correction to Gibbs Free Energy 0.263464 Eh
Sum of electronic and zero-point Energies -3852.969536 Eh
Sum of electronic and thermal Energies -3852.945843 Eh
Sum of electronic and thermal Enthalpies -3852.944899 Eh
Sum of electronic and thermal Free Energies -3853.024658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0663 -0.2750 3.5037 13.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3998 -127.4315 -139.8467 4.2654 14.6709 -6.9699

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