GENERAL INFO

Title: 7_helicene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271269
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C30H18
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1152.88090721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.2329 0.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2661 -177.2346 -150.9424 9.6506 -0.0000 -0.0000

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