GENERAL INFO
| Title: | //gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 OH//gas_molsimps/Ru_31a_23/OH LS Ru_31a_23_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195578 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20N4O3Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1503.29101780 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1503.2910178 | Eh |
Spin
S^2
S**2 before annihilation = 0.7566Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1106 | 9.5138 | 6.7030 | 12.0465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.5782 | -177.2515 | -174.9531 | -6.3833 | 3.3720 | -12.0141 |
Report data
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