Title: | /dispersion/Mn_10/Evac dispersion_Mn-10-VAC-freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/193800 |
Program: | Gaussian 09 EM64L-G09RevA.02 |
Author: | Craig, Michael |
Formula: | C 23 H 21 Mn 1 N 5 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Charge / Multiplicity: | 2 6 |
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: | -1266.81045968 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1266.8104597 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.2820 | 0.0006 | -1.9101 | 1.9308 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.3220 | -118.7246 | -120.6945 | 0.0046 | -6.5555 | -0.0026 |