GENERAL INFO

Title: B2Azo start geometry for electric field calculation
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/358
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rask, Laust: Leitherer, Susanne
Formula: C26H22B2N2O4S2
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2260.37969564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6365 0.4549 0.2051 2.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.8131 -215.9735 -172.8834 -18.1683 -62.8085 15.8906

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