Title: | /dispersion/Ni_17/Eo dispersion_Ni-17-O |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193774 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 44 H 36 N 8 Ni 1 O 1 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 4 3 |
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: | -2380.61435150 | Eh |
Energy | Value | Units |
---|---|---|
HF | -2380.6143515 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0810 | -0.1278 | -6.5746 | 6.5763 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
300.5635 | 295.1169 | -283.1805 | 1.0643 | 3.2388 | -4.8540 |