GENERAL INFO
| Title: | //gas_molsimps Ru_31a_1_//gas_molsimps/Ru_31a_1_ OH//gas_molsimps/Ru_31a_1_/OH LS Ru_31a_1_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195587 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24N7ORu |
| 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: | -1747.85775051 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1747.8577505 | Eh |
Spin
S^2
S**2 before annihilation = 0.7563Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6305 | -3.1925 | -3.4897 | 5.0028 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.5197 | -150.2001 | -157.0353 | -11.2942 | -13.4668 | -13.6227 |
Report data
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