GENERAL INFO
| Title: | //gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OH//gas_molsimps/Ru_31a_17/OH LS Ru_31a_17_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195596 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N4O4Ru |
| 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: | -1693.67090609 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1693.6709061 | Eh |
Spin
S^2
S**2 before annihilation = 0.7553Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0308 | 6.0662 | 6.5319 | 8.9736 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -155.8466 | -237.1469 | -212.6548 | -7.3601 | -4.1151 | -8.4228 |
Report data
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