GENERAL INFO

Title: AFtskcn4attack_scan1561_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92672
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: -2770.49620208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4670 -0.4773 3.9365 4.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.0085 -426.6044 -411.0618 -1.5929 3.6578 -0.5271

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