GENERAL INFO

Title: RS-ts5_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
Calculation type: Single point Structure
Method(s): RMN15

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 2-Propanol
Eps= 19.264000
Eps(inf)= 1.897782

JOB |

Energies

Energy Value Units
SCF Done: -2342.17764316 Eh

Energy Value Units
HF -2342.1776432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2668 0.5306 2.5496 4.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5772 -296.7125 -284.4521 -5.9585 26.9458 11.7093

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