GENERAL INFO
| Title: | /noDisp/complexes sin-fconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15646 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 15 Co 1 F 1 N 5 |
| 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: | -528.059256023 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -528.059256 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.1715 | -0.1172 | 6.1044 | 6.1080 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -17.0591 | -17.1326 | -36.0228 | -0.0040 | 0.4454 | 0.3242 |
Report data
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