GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_OMe_Cpstar_II_III/NBO TS_OMe_Cpstar_II_III_nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23577
Program: Gaussian 09
Author: García, Cristina
Formula: C 20.0 H 27.0 N 1.0 O 5.0 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 -1318.2421129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7099 -8.9091 -3.6558 9.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7673 -152.4119 -149.1049 3.4427 9.0345 -2.6121

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