GENERAL INFO
| Title: | //gas_molsimps Ru_31a_20//gas_molsimps/Ru_31a_20 OOH//gas_molsimps/Ru_31a_20/OOH LS Ru_31a_20_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195583 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21N5O4Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1748.09457324 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1748.0945732 | Eh |
Spin
S^2
S**2 before annihilation = 0.7570Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3725 | 5.5307 | 10.1732 | 12.0605 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.0110 | -175.6538 | -210.3957 | 21.3787 | -7.7532 | -6.0785 |
Report data
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