GENERAL INFO
| Title: | //gas_molsimps Mn_32a_34//gas_molsimps/Mn_32a_34 OH//gas_molsimps/Mn_32a_34/OH HS Mn_32a_34_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195681 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H14MnN6O3 |
| 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: | -1390.54391195 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1390.543912 | Eh |
Spin
S^2
S**2 before annihilation = 6.0636Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.7744 | 11.4936 | 4.9634 | 12.8233 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.2523 | -156.0810 | -140.3619 | 15.4614 | 24.8266 | -16.2088 |
Report data
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