GENERAL INFO
| Title: | //gas_molsimps Co_31a_20//gas_molsimps/Co_31a_20 OOH//gas_molsimps/Co_31a_20/OOH LS Co_31a_20_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195986 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CoN5O4 |
| 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: | -1799.25127128 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1799.2512713 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6769 | 5.2313 | 9.2669 | 11.2589 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.4700 | -167.1433 | -200.7522 | 22.6379 | -3.3858 | -5.1057 |
Report data
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