GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_EZisomer_eq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330562
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C24H21N2O6
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -1487.82776281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.8731 -0.6334 -0.0073 25.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-351.8803 -214.5631 -200.0481 -7.9816 -47.5417 1.8681

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