GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TS_Br_Cpstar_II_III/NBO TS_Br_Cpstar_II_III_nbo
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23530
Program: Gaussian 09
Author: García, Cristina
Formula: C 19.0 H 24.0 Br 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 -1216.3212471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5684 -8.2697 -1.5120 10.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5668 -155.1337 -151.7378 -6.0070 -3.7988 -3.8979

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