GENERAL INFO

Title: ircfor_DMF_sp2_ts_pdpme32_c_transnoulliu_calcall_c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21339
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -3853.32222098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3861 -10.3453 -13.2428 16.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5589 -128.6644 -178.8406 -1.2148 0.4217 -13.5786

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