GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_1_ Co_pbp_1_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195883 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H18CoN6O4 |
| 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: | -1852.46630104 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1852.466301 | Eh |
Spin
S^2
S**2 before annihilation = 3.7602Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0030 | 8.9810 | -0.0039 | 8.9810 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -134.4791 | -175.3962 | -279.5389 | 0.0040 | -9.7458 | 0.0095 |
Report data
This HTML file
