GENERAL INFO
| Title: | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OOH//gas_molsimps/Ru_31a_15/OOH LS Ru_31a_15_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195601 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20N5O5Ru |
| 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: | -1784.81201849 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1784.8120185 | Eh |
Spin
S^2
S**2 before annihilation = 0.7564Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0794 | 4.8123 | 8.9860 | 10.1938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.4196 | -241.1509 | -219.6592 | -2.4308 | -2.6451 | 0.5266 |
Report data
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