GENERAL INFO
| Title: | //gas_molsimps Mn_31a_26//gas_molsimps/Mn_31a_26 VAC//gas_molsimps/Mn_31a_26/VAC HS Mn_31a_26_VAC_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195688 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C24H16MnN4O4 |
| 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: | -1548.21884414 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1548.2188441 | Eh |
Spin
S^2
S**2 before annihilation = 8.7565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.4726 | -12.2856 | -0.6198 | 12.5472 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.7869 | -160.6159 | -251.9618 | -2.6969 | -7.8912 | -0.5601 |
Report data
This HTML file
