GENERAL INFO

Title: AFtskcn4attack_scan1561_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92671
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C64N4K4
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent C60
Eps= 4.080000
Eps(inf)= 3.830000

JOB |

Energies

Energy Value Units
SCF Done: -2770.49438809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9954 -0.5852 3.3939 3.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.3808 -425.8866 -413.0548 -4.4782 2.3134 -0.4669

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