GENERAL INFO

Title: /clnanographene/Cl1_c6h6.plan Cl1_c6h6.plan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/490677
Program: Gaussian 16 ES64L-G16RevC.02
Author: Charapale, Omkar
Formula: C6H6Cl
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -691.995009049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0391 0.0000 0.0000 13.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2881 -50.2394 -57.3416 0.0000 0.0001 -0.0000

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