GENERAL INFO

Title: pbe0_8cum_me
Browse item: https://os170.hpc.ku.dk:443/browse/handle/100/43
Program: Gaussian 16 ES64L-G16RevA.03
Author: Bro-Jørgensen, William
Formula: C11H8
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -423.321370526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.4135 -0.0000 0.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6260 -64.6251 -24.6536 0.0001 2.3129 -2.1315

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