GENERAL INFO

Title: AFts_outerscan3671_5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92724
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C124N4K4
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: -5056.76601228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8499 -11.8305 -1.4824 12.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-794.6698 -711.5216 -741.9582 14.8234 -1.4579 2.0133

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