GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_4_ Ni_pbp_4_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195621 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C30H20N4NiO4 |
| 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: | -1844.67903681 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1844.6790368 | Eh |
Spin
S^2
S**2 before annihilation = 2.0056Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0030 | 7.4688 | 0.7300 | 7.5044 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -161.2040 | -171.2580 | -279.2592 | 0.0005 | 0.0337 | 5.8415 |
Report data
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