GENERAL INFO
| Title: | //gas_molsimps Co_3a1_25//gas_molsimps/Co_3a1_25 OH//gas_molsimps/Co_3a1_25/OH LS Co_3a1_25_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195921 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C23H16CoN5O5 |
| 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: | -1681.14263716 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1681.1426372 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.4483 | 3.4011 | 0.5374 | 3.7355 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.6004 | -178.8131 | -229.3361 | -2.2964 | -21.6431 | -3.1833 |
Report data
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