GENERAL INFO
| Title: | //gas_molsimps Co_oct_desorbed_2_//gas_molsimps/Co_oct_desorbed_2_ OH//gas_molsimps/Co_oct_desorbed_2_/OH LS Co_oct_desorbed_2_OH_LSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195882 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C29H20CoN5O5 |
| 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: | -1912.23272611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1912.2327261 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.9683 | 6.4696 | 11.1138 | 13.0095 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.8669 | -196.4214 | -271.9400 | -6.3768 | 5.8779 | 31.9671 |
Report data
This HTML file
