GENERAL INFO
| Title: | //gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 OOH//gas_molsimps/Ru_31a_18/OOH LS Ru_31a_18_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195592 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H19N4O5Ru |
| 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: | -1615.15113161 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1615.1511316 | Eh |
Spin
S^2
S**2 before annihilation = 0.7549Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6335 | 5.7697 | 8.1328 | 10.1045 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -146.2644 | -220.8222 | -202.5602 | 7.1784 | 0.4376 | -5.3835 |
Report data
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