GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_2_ Ni_pbp_2_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195624 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H19N5NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1860.67782656 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1860.6778266 | Eh |
Spin
S^2
S**2 before annihilation = 2.0058Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8930 | 8.3327 | 0.5230 | 8.5610 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.1759 | -172.1166 | -278.5649 | -1.1288 | 1.2220 | 4.6130 |
Report data
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