GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_26//gas_molsimps/Fe_3a1_26 OH//gas_molsimps/Fe_3a1_26/OH HS Fe_3a1_26_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195726 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H17FeN4O5 |
| 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: | -1643.53337824 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1643.5333782 | Eh |
Spin
S^2
S**2 before annihilation = 8.7593Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7536 | -0.1807 | 3.1970 | 4.2232 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.7822 | -176.6784 | -243.6649 | 2.1697 | -2.0680 | 19.4997 |
Report data
This HTML file
