GENERAL INFO

Title: AFts_outerscan3671_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92727
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: -5056.76970113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0710 -11.4388 -1.1861 11.9031

Quadrupole moment

XX YY ZZ XY XZ YZ
-792.7830 -711.3203 -743.7674 16.2872 -0.0376 0.2112

Report data Creative Commons License
This HTML file Creative Commons License