GENERAL INFO
| Title: | //gas_molsimps Fe_31a_11//gas_molsimps/Fe_31a_11 OH//gas_molsimps/Fe_31a_11/OH HS Fe_31a_11_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195777 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H21FeN4O3 |
| 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: | -1609.82200960 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1609.8220096 | Eh |
Spin
S^2
S**2 before annihilation = 8.7623Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 5.4430 | -1.6317 | 7.5329 | 9.4357 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -152.0513 | -200.1792 | -204.1856 | -9.3695 | -5.6674 | 4.0212 |
Report data
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