GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S11 S11_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23595
Program: Gaussian 09
Author: García, Cristina
Formula: C 12.0 H 12.0 N 2.0 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 -984.1721373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0703 -1.7341 5.8138 8.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4023 -100.4902 -107.5472 16.0678 17.8538 -0.9873

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