Title: | /dispersion/Co_16/Eooh dispersion_Co-16-OOH-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193776 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 29 H 26 Co 1 N 5 O 4 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 1 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1840.39225816 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1840.3922582 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4452 | 0.3360 | 4.4479 | 4.4828 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-112.9596 | -144.6758 | -165.3326 | 13.3913 | 2.7047 | -0.1782 |