GENERAL INFO
| Title: | //gas_molsimps Co_32a_34//gas_molsimps/Co_32a_34 OOH//gas_molsimps/Co_32a_34/OOH LS Co_32a_34_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195950 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14CoN6O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1506.79756664 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1506.7975666 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6975 | 10.1476 | 7.1512 | 12.4338 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -109.1707 | -152.1838 | -146.2427 | -0.7190 | 25.7538 | -14.6834 |
Report data
This HTML file
