GENERAL INFO
| Title: | //gas_molsimps Co_3a1_1_//gas_molsimps/Co_3a1_1_ OH//gas_molsimps/Co_3a1_1_/OH LS Co_3a1_1_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195933 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H24CoN7O |
| 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: | -1799.01007031 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1799.0100703 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.6849 | 3.0236 | 5.3576 | 6.3784 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.6482 | -119.3635 | -174.0250 | 3.1369 | 1.8507 | -0.9273 |
Report data
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