GENERAL INFO
| Title: | //gas_molsimps Ru_31a_13//gas_molsimps/Ru_31a_13 OOH//gas_molsimps/Ru_31a_13/OOH LS Ru_31a_13_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195607 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21N6O5Ru |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1954.46744512 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1954.4674451 | Eh |
Spin
S^2
S**2 before annihilation = 0.7567Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4273 | 4.6690 | -11.9897 | 12.8738 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.7687 | -236.8301 | -259.1359 | -4.5962 | -1.8480 | -10.7806 |
Report data
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