GENERAL INFO
| Title: | //gas_molsimps Fe_32a_34//gas_molsimps/Fe_32a_34 VAC//gas_molsimps/Fe_32a_34/VAC HS Fe_32a_34_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195745 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H13FeN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1334.20989147 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1334.2098915 | Eh |
Spin
S^2
S**2 before annihilation = 6.0108Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7119 | 10.9022 | -1.9222 | 11.2019 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.1718 | -157.8587 | -126.9677 | 14.4858 | 17.4964 | 7.1540 |
Report data
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