GENERAL INFO
| Title: | //gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 OH//gas_molsimps/Mn_31a_17/OH HS Mn_31a_17_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195705 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21MnN4O4 |
| 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: | -1703.71520809 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1703.7152081 | Eh |
Spin
S^2
S**2 before annihilation = 6.0697Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.0264 | 6.9046 | 6.9393 | 10.2463 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.6267 | -238.4729 | -204.5615 | -11.4692 | 5.2053 | 0.8545 |
Report data
This HTML file
