GENERAL INFO
| Title: | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ OOH//gas_molsimps/Ru_31a_1_/OOH LS Ru_31a_1_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195586 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24N7O2Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1822.99084599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1822.990846 | Eh |
Spin
S^2
S**2 before annihilation = 0.7558Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8760 | 4.1042 | -3.4251 | 6.6029 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.3256 | -159.6724 | -157.5671 | -16.7722 | 14.0027 | 17.7302 |
Report data
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