GENERAL INFO
| Title: | /noDisp/complexes sin-nchconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15530 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 1 H 16 Co 1 N 6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -521.123981942 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -521.1239819 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1249 | -0.0082 | -0.0073 | 0.1254 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 3.5385 | -15.9973 | -16.0679 | -0.0559 | 0.0279 | -0.0017 |
Report data
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