Title: | /dispersion/Co_16/Evac dispersion_Co-16-VAC-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193778 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 29 H 25 Co 1 N 5 O 2 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 4 |
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: | -1689.42530851 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1689.4253085 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0001 | -0.0002 | -3.8830 | 3.8830 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.8329 | -145.4646 | -146.2369 | 10.0845 | 0.0001 | 0.0011 |