GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21239
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C12H23BrP2Pd
Calculation type: Single point Structure
Method(s):

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: -3853.28189297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4566 3.9599 3.0254 6.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1978 -134.3831 -144.4710 8.9821 2.6030 -7.9534

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