GENERAL INFO
| Title: | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ VAC//gas_molsimps/Ru_31a_1_/VAC LS Ru_31a_1_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195585 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N7Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1672.02985690 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1672.0298569 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4376 | -0.6571 | -1.7873 | 2.3860 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.0449 | -139.5269 | -153.8571 | -6.2763 | -11.6543 | -7.1104 |
Report data
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