GENERAL INFO
| Title: | //gas_molsimps Fe_41a_2_//gas_molsimps/Fe_41a_2_ OOH//gas_molsimps/Fe_41a_2_/OOH LS Fe_41a_2_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195713 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20FeN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1664.88645540 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1664.8864554 | Eh |
Spin
S^2
S**2 before annihilation = 0.8077Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.2309 | -4.1983 | -0.4716 | 8.3746 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -205.7838 | -193.8856 | -195.1972 | 16.8314 | 2.2138 | -0.0969 |
Report data
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