GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S32 S32_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23720
Program: Gaussian 09
Author: García, Cristina
Formula: C 15.0 H 13.0 Br 1.0 O 2.0 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 -852.3248739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4707 -5.9392 -2.3739 6.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7354 -110.2010 -103.0893 4.8742 0.9763 7.4292

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