GENERAL INFO

Title: AFtsc120cn_2c_dissockcn4_scan6190_3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92688
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: -5056.77013923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0003 -3.7245 -2.3545 6.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-768.1382 -733.0147 -756.8184 13.6444 6.9285 3.3079

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