GENERAL INFO
| Title: | //gas_molsimps Fe_32a_35//gas_molsimps/Fe_32a_35 OH//gas_molsimps/Fe_32a_35/OH HS Fe_32a_35_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195744 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10FeN5O5 |
| 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: | -1351.08545484 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1351.0854548 | Eh |
Spin
S^2
S**2 before annihilation = 8.7600Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4654 | 3.8563 | -0.5093 | 5.2095 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -115.0427 | -132.1326 | -196.2879 | 20.2411 | 14.6752 | 7.2390 |
Report data
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