GENERAL INFO
| Title: | //gas_molsimps Co_3a1_5_//gas_molsimps/Co_3a1_5_ OOH//gas_molsimps/Co_3a1_5_/OOH LS Co_3a1_5_OOH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195899 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H24CoN5O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1688.46901950 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1688.4690195 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1384 | 0.7671 | 5.3135 | 5.7788 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -90.6961 | -119.4275 | -157.2734 | 8.8697 | -4.0202 | -1.1829 |
Report data
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