GENERAL INFO

Title: c3ab-cp-f4-irc-r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320721
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C19H27NO5Rh
Calculation type: Single point Structure
Method(s): - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -1281.34719745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1397 2.7396 -9.7930 10.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9620 -131.7843 -154.2572 -10.9613 -7.2959 11.6927

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