GENERAL INFO
| Title: | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 OOH//gas_molsimps/Ru_31a_16/OOH LS Ru_31a_16_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195598 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4O5Ru |
| 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: | -1922.47141052 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1922.4714105 | Eh |
Spin
S^2
S**2 before annihilation = 0.7561Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8589 | 4.8503 | 8.9912 | 10.2520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -183.0131 | -235.8358 | -265.4673 | 7.8264 | -4.1314 | 1.9581 |
Report data
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