Phenoxyl Radical calcs

...return to main page

Phenoxyl Radical

Phenoxyl Radical

WebMO/Gaussian 03

Using MebMO/Gaussian03 on the iMAC Pro

B3LYP/6-31G(d)

1. N B3LYP/6-31G(d) OPT density=current Geom=Connectivity

                        Isotropic Fermi Contact Couplings
       Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
    1  C(13)              0.04342      48.81449      17.41822      16.28276
    2  C(13)             -0.02518     -28.30218     -10.09892      -9.44059
    3  C(13)              0.03163      35.55848      12.68815      11.86103
    4  C(13)             -0.02868     -32.23692     -11.50293     -10.75308
    5  C(13)              0.03163      35.56113      12.68909      11.86191
    6  C(13)             -0.02518     -28.30306     -10.09924      -9.44088
    7  H(1)               0.00194       8.66420       3.09160       2.89006
    8  H(1)              -0.00483     -21.59327      -7.70501      -7.20274
    9  O(17)              0.05462     -33.11341     -11.81569     -11.04545
   10  H(1)              -0.00483     -21.59202      -7.70457      -7.20232
   11  H(1)               0.00194       8.66387       3.09149       2.88996
   12  H(1)              -0.00606     -27.07724      -9.66183      -9.03200