GENERAL INFO

Title: SP_m_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319706
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C13H16FNO2
Calculation type: Single point Structure
Method(s): RM06L

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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -810.211709210 Eh

Energy Value Units
HF -810.2117092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3990 1.4960 -4.7075 4.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1616 -98.5197 -97.2613 2.4075 10.3910 1.2891

Report data Creative Commons License
This HTML file Creative Commons License