GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_22//gas_molsimps/Fe_3a1_22 OH//gas_molsimps/Fe_3a1_22/OH HS Fe_3a1_22_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195729 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H22FeN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1686.48559412 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1686.4855941 | Eh |
Spin
S^2
S**2 before annihilation = 8.7592Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1613 | 9.5443 | -4.9074 | 10.7946 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.6022 | -155.8366 | -200.4224 | 1.2016 | 2.0821 | 13.0449 |
Report data
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