GENERAL INFO
| Title: | //gas_molsimps Co_3a1_7_//gas_molsimps/Co_3a1_7_ VAC//gas_molsimps/Co_3a1_7_/VAC HS Co_3a1_7_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195895 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20CoN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1741.27648968 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1741.2764897 | Eh |
Spin
S^2
S**2 before annihilation = 3.7624Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1794 | -0.5852 | -2.6831 | 2.7521 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -136.1589 | -193.0820 | -238.2838 | 1.3849 | -2.2799 | 13.8223 |
Report data
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