GENERAL INFO

Title: /clnanographene/c54h18/Cl1_c54h18 Cl1_c54h18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490692
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 C6V NOp 12

JOB |

Energies

Energy Value Units
SCF Done: -2526.12094552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -10.1584 10.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.3413 -306.3413 -372.6321 0.0000 0.0000 0.0000

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