GENERAL INFO
| Title: | //gas_molsimps Fe_31a_18//gas_molsimps/Fe_31a_18 VAC//gas_molsimps/Fe_31a_18/VAC HS Fe_31a_18_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195766 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H18FeN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1493.73299362 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1493.7329936 | Eh |
Spin
S^2
S**2 before annihilation = 6.0150Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5988 | 6.8946 | 2.8968 | 8.2993 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.9871 | -208.4285 | -171.9786 | 10.8665 | -0.7624 | 10.8416 |
Report data
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