GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S7 S7_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23555
Program: Gaussian 09
Author: García, Cristina
Formula: C 7.0 H 8.0 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 -531.3674766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2285 0.0044 -0.2942 5.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5284 -65.8420 -58.3361 0.0203 2.1798 -0.0046

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