GENERAL INFO
| Title: | //gas_molsimps Co_3a1_2_//gas_molsimps/Co_3a1_2_ VAC//gas_molsimps/Co_3a1_2_/VAC HS Co_3a1_2_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195907 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C32H24CoN6 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1707.16813844 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1707.1681384 | Eh |
Spin
S^2
S**2 before annihilation = 3.7595Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0086 | 2.5927 | 1.7876 | 3.7353 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.4763 | -120.2732 | -145.6606 | -1.5821 | 3.5664 | -2.2867 |
Report data
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