GENERAL INFO

Title: SP_p_CF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319815
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: -1048.08816475 Eh

Energy Value Units
HF -1048.0881648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2531 -4.0217 -5.8565 7.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0083 -114.2511 -114.2737 3.9048 -6.2209 -3.1220

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