GENERAL INFO
| Title: | cluster-M06-L-2-sp |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/9809 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Ortuño, Manuel |
| Formula: | C36H20ClO24Ru2 |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3839.63400051 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3839.6340005 | Eh |
Spin
S^2
S**2 before annihilation = 3.7757Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0003 | -0.0194 | 0.4533 | 0.4538 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -368.4753 | -370.9776 | -385.2927 | 0.0113 | -0.0034 | -0.0301 |
Report data
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