GENERAL INFO

Title: 8cumulene
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/54
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C9H6N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -455.409368652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -2.3870 -0.0002 2.3870

Quadrupole moment

XX YY ZZ XY XZ YZ
9.9292 -61.0999 -63.7945 0.0002 -2.5413 0.0002

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