GENERAL INFO
| Title: | Cr_32a_35_O5b |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199022 |
| Program: | Gaussian 09 EM64L-G09RevA.02 |
| Author: | Craig, Michael |
| Formula: | C15H9CrN5O5 |
| Calculation type: | Single point Structure |
| Method(s): |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1313.24943609 | Eh |
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7952Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.0506 | 1.4770 | -0.1625 | 3.3932 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.5352 | -109.9934 | -190.2301 | 28.4925 | -2.0796 | -6.0333 |
Report data
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