GENERAL INFO
| Title: | /MECP_Cluster_(O)/MECP_Co-O LS_Co-O_MECP_Cluster_(O)_ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/36158 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Hegner, Franziska Simone |
| Formula: | C10H4CoFeN10O |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3651.81740205 | Eh |
Spin
S^2
S**2 before annihilation = 3.7978Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -49.4810 | -0.0018 | 7.9433 | 50.1145 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.2383 | -111.7518 | -159.9640 | 0.0298 | -17.4018 | -0.0335 |
Report data
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