GENERAL INFO
| Title: | //gas_molsimps Fe_31a_4_//gas_molsimps/Fe_31a_4_ OOH//gas_molsimps/Fe_31a_4_/OOH LS Fe_31a_4_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195752 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C33H26FeN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1820.50949006 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1820.5094901 | Eh |
Spin
S^2
S**2 before annihilation = 0.7988Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.2846 | -0.0803 | 0.1145 | 4.2869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.5440 | -158.7899 | -141.0490 | -18.6636 | 11.2472 | 5.3636 |
Report data
This HTML file
