GENERAL INFO
| Title: | //gas_molsimps Mn_31a_5_//gas_molsimps/Mn_31a_5_ VAC//gas_molsimps/Mn_31a_5_/VAC HS Mn_31a_5_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195685 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H23MnN5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1496.39727521 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1496.3972752 | Eh |
Spin
S^2
S**2 before annihilation = 8.7559Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8517 | 0.2880 | 1.4677 | 3.2202 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.7163 | -105.6033 | -160.5996 | 1.8498 | -0.6032 | 3.6451 |
Report data
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