GENERAL INFO

Title: /GeomOpt_OLYP_def2TZVPP NC1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314934
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco
Formula: C9H9Cl2NRu
Calculation type: Geometry optimization Minimum
Method(s): ROLYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1418.70181251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8417 0.1621 2.1648 5.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2121 -109.9954 -104.1153 -0.9768 6.2566 1.2871

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