GENERAL INFO

Title: /THF PhI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/6202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: C 6 H 5 I 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 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: -243.107736972 Eh

Energy Value Units
HF -243.107737 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9360 1.6257 -0.0007 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4487 -50.3407 -60.5625 3.8652 0.0016 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License