GENERAL INFO
| Title: | //gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 VAC//gas_molsimps/Ni_31a_20/VAC HS Ni_31a_20_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195652 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H20N5NiO2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1672.51871477 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1672.5187148 | Eh |
Spin
S^2
S**2 before annihilation = 2.0056Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0808 | 2.8740 | 11.9945 | 12.3343 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6373 | -142.9412 | -201.9694 | 14.6605 | -3.4439 | -17.1066 |
Report data
This HTML file
