GENERAL INFO
| Title: | //gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ VAC Mn_pbp_3_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195664 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H17MnN5O4 |
| 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: | -1641.69537946 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1641.6953795 | Eh |
Spin
S^2
S**2 before annihilation = 8.7545Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1287 | 3.4581 | 7.6122 | 8.4367 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.8535 | -237.8028 | -194.2069 | -3.8210 | 4.8881 | 44.9839 |
Report data
This HTML file
