GENERAL INFO
| Title: | //gas_molsimps Ni_oct_desorbed_5_ Ni_pbp_5_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195618 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H18N4NiO4 |
| 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: | -1691.01923685 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1691.0192369 | Eh |
Spin
S^2
S**2 before annihilation = 2.0055Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4772 | 1.3361 | 8.1251 | 8.5988 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.4966 | -252.4518 | -169.0200 | -0.3664 | -3.2855 | 15.9645 |
Report data
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