GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/S29 S29_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23590
Program: Gaussian 09
Author: García, Cristina
Formula: C 20.0 H 26.0 Br 1.0 N 1.0 O 2.0 Rh 1.0 Si 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 -1394.8930628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3891 7.6754 -5.4766 13.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9996 -162.2534 -173.1578 -3.9825 -8.7537 2.3302

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