GENERAL INFO
| Title: | //gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 VAC//gas_molsimps/Ru_31a_18/VAC LS Ru_31a_18_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195591 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H18N4O3Ru |
| 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: | -1464.16612163 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1464.1661216 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3743 | 6.8465 | 3.5524 | 7.8347 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.9464 | -224.0346 | -178.7816 | 4.5825 | 1.4690 | -7.2466 |
Report data
This HTML file
