GENERAL INFO
| Title: | //gas_molsimps Ru_31a_15//gas_molsimps/Ru_31a_15 OH//gas_molsimps/Ru_31a_15/OH LS Ru_31a_15_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195602 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20N5O4Ru |
| 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: | -1709.67002150 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1709.6700215 | Eh |
Spin
S^2
S**2 before annihilation = 0.7562Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1895 | 6.4235 | 6.6414 | 9.3158 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -147.3979 | -238.3828 | -208.2118 | -2.9939 | -7.2285 | 2.3945 |
Report data
This HTML file
