GENERAL INFO
| Title: | //gas_molsimps Co_3a1_10//gas_molsimps/Co_3a1_10 OH//gas_molsimps/Co_3a1_10/OH LS Co_3a1_10_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195945 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C31H23CoN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1785.10184635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1785.1018464 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4992 | 1.7406 | 2.9044 | 3.7031 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.9535 | -202.8557 | -231.7637 | 1.4180 | 3.6952 | 10.3689 |
Report data
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