GENERAL INFO

Title: SP_m_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319814
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H16F3NO2
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: -1048.08859859 Eh

Energy Value Units
HF -1048.0885986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4781 1.6592 4.6460 5.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1636 -113.7346 -113.4133 -0.0942 14.6512 -1.8765

Report data Creative Commons License
This HTML file Creative Commons License