GENERAL INFO

Title: AFtsc120cn_2c_dissockcn4_scan6190_19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92693
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: -5056.75929309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7922 -3.2220 -1.4366 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-769.9517 -734.8945 -756.9943 12.0323 6.7215 0.1007

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