GENERAL INFO
| Title: | //gas_molsimps Mn_31a_15//gas_molsimps/Mn_31a_15 OH//gas_molsimps/Mn_31a_15/OH HS Mn_31a_15_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195708 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C27H20MnN5O4 |
| 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: | -1719.71930728 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1719.7193073 | Eh |
Spin
S^2
S**2 before annihilation = 6.0790Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0856 | 3.3841 | 9.5070 | 10.3046 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.9820 | -231.9480 | -205.0940 | 1.1471 | 0.3510 | -6.0437 |
Report data
This HTML file
