GENERAL INFO
| Title: | //gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ OH//gas_molsimps/Mn_oct_desorbed_3_/OH HS Mn_oct_desorbed_3_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195666 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C25H18MnN5O5 |
| 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: | -1717.50216181 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1717.5021618 | Eh |
Spin
S^2
S**2 before annihilation = 6.0732Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.8055 | -2.1461 | 11.6829 | 12.8136 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.7846 | -257.2145 | -197.4744 | -20.7237 | 8.6641 | 5.6489 |
Report data
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