GENERAL INFO
| Title: | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 OH//gas_molsimps/Ru_31a_22/OH LS Ru_31a_22_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195581 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22N4O3Ru |
| 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: | -1656.95734577 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1656.9573458 | Eh |
Spin
S^2
S**2 before annihilation = 0.7571Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7474 | 1.2657 | 10.1029 | 10.5461 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.9020 | -170.3590 | -205.3328 | 10.3902 | -12.7413 | -0.0764 |
Report data
This HTML file
