GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cp_110 III_H_Cp_110_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23677
Program: Gaussian 09
Author: García, Cristina
Formula: C 13.0 H 13.0 N 1.0 O 4.0 Rh 1.0
Calculation type: Single point Structure
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Energy Value Units
HF -968.1193507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6862 2.1661 5.7883 7.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3770 -95.6646 -114.1009 2.6778 6.1870 -5.6638

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