GENERAL INFO
| Title: | //gas_molsimps Mn_oct_desorbed_5_//gas_molsimps/Mn_oct_desorbed_5_ VAC Mn_pbp_5_VAC_HSbgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195661 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H18MnN4O4 |
| 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: | -1625.69986222 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1625.6998622 | Eh |
Spin
S^2
S**2 before annihilation = 8.7546Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7708 | 6.1377 | 2.1737 | 6.5567 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.8621 | -172.8016 | -248.4964 | 1.0864 | -0.2860 | 29.4523 |
Report data
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