GENERAL INFO
| Title: | //gas_molsimps Mn_31a_18//gas_molsimps/Mn_31a_18 VAC//gas_molsimps/Mn_31a_18/VAC HS Mn_31a_18_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195700 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H18MnN4O3 |
| 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: | -1474.24296969 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1474.2429697 | Eh |
Spin
S^2
S**2 before annihilation = 8.7552Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2988 | 6.8020 | 2.9621 | 9.7322 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -128.2724 | -222.1041 | -167.0120 | 10.7191 | 0.1653 | -0.3005 |
Report data
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