GENERAL INFO
| Title: | //gas_molsimps Ni_3a1_10//gas_molsimps/Ni_3a1_10 OH//gas_molsimps/Ni_3a1_10/OH LS Ni_3a1_10_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195632 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23N4NiO3 |
| 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: | -1809.29567966 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1809.2956797 | Eh |
Spin
S^2
S**2 before annihilation = 1.7696Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.7877 | 2.5981 | 7.8040 | 8.4171 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -174.1943 | -201.9752 | -226.9049 | -2.1526 | -3.9571 | 8.1028 |
Report data
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