GENERAL INFO
| Title: | //gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OOH//gas_molsimps/Ru_31a_17/OOH LS Ru_31a_17_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195595 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N4O5Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1768.81139790 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1768.8113979 | Eh |
Spin
S^2
S**2 before annihilation = 0.7559Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2740 | 5.1272 | 8.1607 | 9.6416 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -160.6367 | -238.2268 | -223.3576 | -8.2574 | 1.5904 | -6.7203 |
Report data
This HTML file
