GENERAL INFO
| Title: | //gas_molsimps Fe_31a_9_//gas_molsimps/Fe_31a_9_ OH//gas_molsimps/Fe_31a_9_/OH HS Fe_31a_9_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195750 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H20FeN5O3 |
| 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: | -1625.81813270 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1625.8181327 | Eh |
Spin
S^2
S**2 before annihilation = 8.7643Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.5330 | 1.6690 | 9.3906 | 11.5607 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -129.6568 | -210.3306 | -200.4116 | 0.2148 | -2.4224 | 1.1228 |
Report data
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