GENERAL INFO
| Title: | //gas_molsimps Ru_31a_16//gas_molsimps/Ru_31a_16 OH//gas_molsimps/Ru_31a_16/OH LS Ru_31a_16_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195599 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H23N4O4Ru |
| 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: | -1847.33075384 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1847.3307538 | Eh |
Spin
S^2
S**2 before annihilation = 0.7555Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8291 | 2.7829 | 9.0018 | 9.4586 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -177.6685 | -226.1091 | -262.7942 | 1.5468 | -7.3980 | 7.1865 |
Report data
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