GENERAL INFO
| Title: | //gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 VAC//gas_molsimps/Ru_31a_22/VAC LS Ru_31a_22_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195579 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H21N4O2Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1581.11589226 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1581.1158923 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2001 | -2.0806 | -10.0044 | 10.2204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -118.8653 | -152.8303 | -206.8691 | -10.2495 | -15.5689 | -3.1621 |
Report data
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