GENERAL INFO

Title: c5ab-cp-pre-ts-irc-r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320719
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: -1281.33938604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3888 6.4213 2.2460 7.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7323 -143.7346 -149.5732 -20.4088 -2.0383 -9.0712

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