GENERAL INFO

Title: /B3LYPD3_calculations O2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Funes-Ardoiz, Ignacio
Formula: O 2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Acetone
Eps= 20.493000
Eps(inf)= 1.846337

JOB |

Energies

Energy Value Units
SCF Done: -150.377261042 Eh

Energy Value Units
HF -150.377261 Eh

Spin

S^2

S**2 before annihilation = 2.0089

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
-10.1270 -10.1270 -10.8330 0.0000 0.0000 0.0000

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