GENERAL INFO

Title: IV-1a-MeOAc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/108067
Program: Gaussian 16 AM64L-G16RevA.03
Author: Díaz-Ruiz, Marina
Formula: C11H19MgNO3
Calculation type: Single point Structure
Method(s): RM062X - Grimme-D3

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 DIMETHOXYETHANE
Eps= 7.200000
Eps(inf)= 1.904000

JOB |

Energies

Energy Value Units
SCF Done: -911.189628502 Eh

Energy Value Units
HF -911.1896285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5546 -1.7848 -0.4360 4.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5456 -96.3091 -91.2909 9.2546 -2.6720 3.1678

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