GENERAL INFO
| Title: | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 VAC//gas_molsimps/Ru_31a_13/VAC LS Ru_31a_13_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195606 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20N6O3Ru |
| 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: | -1803.50255703 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1803.502557 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0708 | 0.2018 | -8.3910 | 8.4615 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -169.8219 | -221.4228 | -250.9290 | 10.4223 | 0.6619 | -25.4498 |
Report data
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