GENERAL INFO

Title: thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21238
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: -3853.28747046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4491 3.9183 3.0093 6.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2998 -134.2188 -144.5589 8.8521 2.6092 -7.7943

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