GENERAL INFO
| Title: | //gas_molsimps Ru_31a_14//gas_molsimps/Ru_31a_14 VAC//gas_molsimps/Ru_31a_14/VAC LS Ru_31a_14_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195603 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H21N5O3Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1787.49022583 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1787.4902258 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2025 | -1.8449 | 8.0207 | 8.2326 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -171.9988 | -221.2454 | -256.5811 | -9.2389 | 5.5059 | 20.8998 |
Report data
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