GENERAL INFO

Title: I-radical-water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Díaz-Ruiz, Marina
Formula: I
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -295.785335669 Eh

Energy Value Units
HF -295.785336 Eh

Spin

S^2

S**2 before annihilation = 0.7522

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1106 -28.1106 -24.3317 0.0000 -0.0009 0.0007

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