GENERAL INFO

Title: water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcall4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21192
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3853.28396759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1118 -5.0366 -4.6159 6.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4079 -138.6308 -148.5552 0.4921 0.0986 -7.6617

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