GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall14
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21243
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Single point Structure
Method(s): b3lyp thf
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -3853.28747319 Eh
Zero-point correction 0.318464 Eh
Thermal correction to Energy 0.342249 Eh
Thermal correction to Enthalpy 0.343193 Eh
Thermal correction to Gibbs Free Energy 0.262716 Eh
Sum of electronic and zero-point Energies -3852.969009 Eh
Sum of electronic and thermal Energies -3852.945224 Eh
Sum of electronic and thermal Enthalpies -3852.944280 Eh
Sum of electronic and thermal Free Energies -3853.024757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4677 0.2854 3.9608 13.0848

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8471 -126.9611 -141.6354 -3.1089 16.3033 7.3995

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