GENERAL INFO
| Title: | //gas_molsimps Mn_31a_24//gas_molsimps/Mn_31a_24 OH//gas_molsimps/Mn_31a_24/OH HS Mn_31a_24_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195696 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H18MnN4O3 |
| 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: | -1359.67356903 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1359.673569 | Eh |
Spin
S^2
S**2 before annihilation = 6.0644Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.5420 | 9.8652 | 8.5222 | 13.2820 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -83.1085 | -150.3126 | -153.3031 | -9.1789 | -5.3665 | -14.1905 |
Report data
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