GENERAL INFO
| Title: | //gas_molsimps Mn_31a_23//gas_molsimps/Mn_31a_23 OH//gas_molsimps/Mn_31a_23/OH HS Mn_31a_23_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195699 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H20MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1513.33269078 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1513.3326908 | Eh |
Spin
S^2
S**2 before annihilation = 6.0618Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0088 | 11.3860 | 7.8170 | 13.8479 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -80.7807 | -173.9750 | -170.9720 | -6.9914 | -1.1370 | -19.8901 |
Report data
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