GENERAL INFO
| Title: | //gas_molsimps Co_32a_35//gas_molsimps/Co_32a_35 OOH//gas_molsimps/Co_32a_35/OOH LS Co_32a_35_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195947 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10CoN5O6 |
| 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: | -1447.85064499 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1447.850645 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.7383 | 4.2449 | -1.6848 | 5.3250 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.7630 | -129.2971 | -201.1375 | -23.0990 | 1.8142 | -3.2153 |
Report data
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