GENERAL INFO
| Title: | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 OOH//gas_molsimps/Ru_31a_14/OOH LS Ru_31a_14_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195604 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H22N5O5Ru |
| 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: | -1938.47353580 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1938.4735358 | Eh |
Spin
S^2
S**2 before annihilation = 0.7565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4440 | 3.3935 | 9.3556 | 10.0562 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.1089 | -233.1929 | -265.7722 | -11.2453 | 4.7858 | 2.5947 |
Report data
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