GENERAL INFO

Title: tzd_8cum_me
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/41
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C11H8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -423.226135332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.4199 0.0000 0.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5718 -65.5811 -27.6869 0.0002 2.5810 -2.1638

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