GENERAL INFO
| Title: | //gas_molsimps Mn_31a_24//gas_molsimps/Mn_31a_24 VAC//gas_molsimps/Mn_31a_24/VAC HS Mn_31a_24_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195694 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C21H17MnN4O2 |
| 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: | -1283.85486280 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1283.8548628 | Eh |
Spin
S^2
S**2 before annihilation = 8.7560Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1671 | 9.7213 | 7.0300 | 12.4079 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.1966 | -147.9488 | -142.6735 | -9.2900 | -8.9853 | -19.4611 |
Report data
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