GENERAL INFO
| Title: | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 VAC//gas_molsimps/Ru_31a_15/VAC LS Ru_31a_15_VAC_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195600 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19N5O3Ru |
| 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: | -1633.83137075 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1633.8313707 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0263 | 7.2705 | 4.0415 | 8.3183 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.5524 | -243.4762 | -194.5249 | -2.3561 | -3.7044 | 4.1968 |
Report data
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