GENERAL INFO
| Title: | /noDisp/complexes sin-bpinconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15275 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 2 H 19 B 1 Co 1 N 5 O 2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -682.221989313 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -682.2219893 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.8429 | 0.0145 | 0.0094 | 6.8429 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -18.5761 | -45.4370 | -42.6891 | 0.0107 | 0.0623 | -0.5514 |
Report data
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