GENERAL INFO
| Title: | //gas_molsimps Fe_31a_17//gas_molsimps/Fe_31a_17 OOH//gas_molsimps/Fe_31a_17/OOH HS Fe_31a_17_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195770 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN4O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1798.34617334 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1798.3461733 | Eh |
Spin
S^2
S**2 before annihilation = 8.7692Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4942 | 7.1777 | 8.3822 | 11.0465 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -152.2521 | -232.6491 | -221.6259 | -1.6356 | -0.0337 | -8.7992 |
Report data
This HTML file
