GENERAL INFO
| Title: | //gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ OOH//gas_molsimps/Mn_oct_desorbed_5_/OOH HS Mn_oct_desorbed_5_OOH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195662 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H19MnN4O6 |
| 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: | -1776.63961931 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1776.6396193 | Eh |
Spin
S^2
S**2 before annihilation = 6.2459Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8028 | -2.9319 | 11.9509 | 12.6204 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -158.7671 | -255.5015 | -203.7624 | 24.0745 | 3.7860 | -1.7828 |
Report data
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