GENERAL INFO
| Title: | //gas_molsimps Fe_3a1_19//gas_molsimps/Fe_3a1_19 OH//gas_molsimps/Fe_3a1_19/OH HS Fe_3a1_19_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195738 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20FeN6O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1718.49404877 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1718.4940488 | Eh |
Spin
S^2
S**2 before annihilation = 8.7601Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2558 | 10.1278 | -4.1473 | 11.0158 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.6027 | -154.4202 | -201.4717 | 3.4825 | -2.6972 | 10.2374 |
Report data
This HTML file
