GENERAL INFO

Title: AFtsc120cn_2c_dissockcn4_scan6190_15
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92697
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: -5056.76392839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4595 -3.3313 -1.7053 5.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-769.7033 -734.3952 -756.4306 12.5626 6.9514 0.6584

Report data Creative Commons License
This HTML file Creative Commons License