GENERAL INFO

Title: 19F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192791
Program: Gaussian 09 ES64L-G09RevD.01
Author: Artus Suarez, Lluis
Formula: C31H53FeN3O3P2
Calculation type: Geometry optimization Minimum
Method(s): RM06

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2408.28675018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0505 -3.9670 4.4247 5.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.7399 -256.1651 -274.1016 24.3168 19.7230 -7.1302

JOB |

Energies

Energy Value Units
SCF Done: -2408.28675018 Eh


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