GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_Cl_Cpstar_II_III/NBO TS_Cl_Cpstar_II_III_nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23602
Program: Gaussian 09
Author: García, Cristina
Formula: C 19.0 H 24.0 Cl 1.0 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 -1663.3218015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0923 -8.0982 -1.7704 9.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5770 -151.9922 -149.6297 -2.4482 -2.8962 -3.8862

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