GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_5_ Co_pbp_5_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195871 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C26H18CoN4O4 |
| 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: | -1666.80628250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1666.8062825 | Eh |
Spin
S^2
S**2 before annihilation = 3.7586Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.1743 | 2.9782 | 6.8473 | 7.7771 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.5521 | -244.5930 | -177.8915 | 9.6316 | -0.6638 | 32.4369 |
Report data
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