GENERAL INFO

Title: reactant_S_m06sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19919
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: C13H18O3
Calculation type: Single point Structure
Method(s): RM062X

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 CycloHexanone
Eps= 15.619000
Eps(inf)= 2.104530

JOB |

Energies

Energy Value Units
SCF Done: -731.620951859 Eh

Energy Value Units
HF -731.6209519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0953 2.6883 1.8386 7.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8600 -98.2564 -108.1883 16.1900 4.4102 -9.7482

Report data Creative Commons License
This HTML file Creative Commons License