GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/TSS28_S29 TSS28-S29_spbs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23465
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 -1394.8517558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5370 6.3749 -4.1291 8.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1560 -156.5986 -173.8944 -4.9768 -5.2669 -3.5564

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