GENERAL INFO

Title: c3ab-cp-f4-irc-f
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320722
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: -1281.34814992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 -2.6885 -3.6870 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7197 -137.3130 -135.4684 -9.2596 -9.0199 -0.9062

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