GENERAL INFO
| Title: | //gas_molsimps Fe_31a_20//gas_molsimps/Fe_31a_20 OOH//gas_molsimps/Fe_31a_20/OOH LS Fe_31a_20_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195764 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21FeN5O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1777.63403513 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1777.6340351 | Eh |
Spin
S^2
S**2 before annihilation = 0.8095Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.9427 | 5.0580 | 8.9990 | 11.0503 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.5102 | -165.9538 | -202.2671 | 21.2888 | -3.9167 | -4.4174 |
Report data
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