GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_19//gas_molsimps/Fe_3a1_19 VAC//gas_molsimps/Fe_3a1_19/VAC HS Fe_3a1_19_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195736 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H19FeN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1642.67347721 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1642.6734772 | Eh |
Spin
S^2
S**2 before annihilation = 6.0159Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2316 | 6.4310 | -9.6138 | 11.5688 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.4110 | -135.0922 | -206.8810 | -0.0704 | 0.7257 | 7.2156 |
Report data
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