GENERAL INFO
| Title: | //gas_molsimps Mn_31a_17//gas_molsimps/Mn_31a_17 VAC//gas_molsimps/Mn_31a_17/VAC HS//gas_molsimps/Mn_31a_17/VAC/HS forw Mn_31a_17_VAC_HS-f_3e-1gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195703 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20MnN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 6 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1627.90376720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1627.9037672 | Eh |
Spin
S^2
S**2 before annihilation = 8.7550Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9935 | -7.6351 | 0.1726 | 8.6182 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.4141 | -230.4647 | -188.3440 | -6.1476 | 6.6025 | -19.8123 |
Report data
This HTML file
