GENERAL INFO

Title: /fragmentation_of_the_EDA_complex_with_Phtl_anion_as_donor EDA-downPhtl_EEisomer_axb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330564
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: -1487.82739139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5339 3.8729 -1.7972 17.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3177 -160.6298 -212.7060 8.7720 6.3726 3.0221

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