GENERAL INFO
| Title: | //m06l_molsimps Ru_32a_35//m06l_molsimps/Ru_32a_35 OH//m06l_molsimps/Ru_32a_35/OH LS Ru_32a_35_OH_LSm06l |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196459 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10N5O5Ru |
| Calculation type: | Single point Structure |
| Method(s): | UM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
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: | -1321.50096064 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1321.5009606 | Eh |
Spin
S^2
S**2 before annihilation = 0.7605Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4255 | 4.7202 | 0.4521 | 4.7608 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.6938 | -127.4019 | -219.6854 | 21.1606 | 4.2566 | 6.2588 |
Report data
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