GENERAL INFO
| Title: | //gas_molsimps Fe_oct_desorbed_2_ Fe_pbp_2_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195709 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H19FeN5O4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1814.84966228 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1814.8496623 | Eh |
Spin
S^2
S**2 before annihilation = 6.0265Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5816 | 7.3864 | 0.1063 | 7.5545 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -144.4010 | -175.1019 | -281.6808 | 0.1789 | -0.7525 | 3.0568 |
Report data
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