GENERAL INFO
| Title: | //gas_molsimps Ru_31a_11//gas_molsimps/Ru_31a_11 OH//gas_molsimps/Ru_31a_11/OH LS Ru_31a_11_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195614 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H21N4O3Ru |
| 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: | -1580.28792102 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1580.287921 | Eh |
Spin
S^2
S**2 before annihilation = 0.7562Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.3645 | 1.4781 | 6.2687 | 6.8609 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -158.5065 | -207.4080 | -206.5562 | -3.6500 | -3.2465 | -8.3760 |
Report data
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