GENERAL INFO
| Title: | //gas_molsimps Ru_31a_19//gas_molsimps/Ru_31a_19 VAC//gas_molsimps/Ru_31a_19/VAC LS Ru_31a_19_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195588 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19N6O2Ru |
| 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: | -1613.13666698 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1613.136667 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4234 | 5.7410 | 10.2158 | 11.7261 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -104.5280 | -160.4004 | -206.1149 | 8.4036 | -7.3156 | -19.0945 |
Report data
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