GENERAL INFO

Title: tz_8cum_me
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/42
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: -423.222718883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.3823 0.0000 0.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0121 -65.0207 -27.0012 0.0002 2.4018 -1.9699

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