GENERAL INFO
| Title: | //gas_molsimps Mn_31a_23//gas_molsimps/Mn_31a_23 VAC//gas_molsimps/Mn_31a_23/VAC HS Mn_31a_23_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195697 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H19MnN4O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1437.52405738 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1437.5240574 | Eh |
Spin
S^2
S**2 before annihilation = 8.7562Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.0763 | 9.8942 | 6.9829 | 12.1579 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.3442 | -165.1208 | -162.5279 | -15.2794 | 0.8673 | -21.0237 |
Report data
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