GENERAL INFO
| Title: | //gas_molsimps Co_32a_33//gas_molsimps/Co_32a_33 OOH//gas_molsimps/Co_32a_33/OOH LS Co_32a_33_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195953 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C22H15CoN6O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1697.17942580 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1697.1794258 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0437 | 8.5513 | 4.9215 | 9.8665 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.3189 | -212.6302 | -187.8010 | -13.9059 | -19.5920 | 8.8289 |
Report data
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