GENERAL INFO

Title: Product-cis
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3991
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C21H23NO6S
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1718.37101756 Eh

Energy Value Units
HF -1718.3710176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1675 5.9608 -3.8756 7.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3220 -187.7343 -174.8400 23.3266 -15.7580 15.8596

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