GENERAL INFO
| Title: | //gas_molsimps Co_31a_20//gas_molsimps/Co_31a_20 OH//gas_molsimps/Co_31a_20/OH LS Co_31a_20_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195987 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C28H21CoN5O3 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1724.10411028 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1724.1041103 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.3679 | 5.1290 | 10.4160 | 12.4047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -106.0701 | -165.3568 | -194.0972 | 23.0100 | -3.5557 | -12.7656 |
Report data
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