GENERAL INFO
| Title: | //gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 OOH//gas_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195659 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H21N6NiO5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2029.80654179 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2029.8065418 | Eh |
Spin
S^2
S**2 before annihilation = 1.3565Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8405 | 2.6606 | -9.3709 | 9.7775 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -166.5000 | -216.1598 | -253.8013 | -0.6051 | -7.0297 | -24.5727 |
Report data
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