GENERAL INFO

Title: /clnanographene/Cl4_c54h18.plan Cl4_c54h18.plan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490679
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C54H18Cl
Calculation type: Geometry optimization Minimum
Method(s): RHF - Grimme-D3(BJ)

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2526.14030353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.7594 -0.0004 0.0000 28.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-577.3163 -296.9345 -332.3712 -0.0042 0.0000 0.0000

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