GENERAL INFO

Title: dph_diyne_15
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/19
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C16H10
Calculation type: Single point Structure
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -614.969382287 Eh

Energy Value Units
HF -614.9693823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3510 -82.1863 -61.7179 2.1656 -0.0000 0.0000

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