GENERAL INFO
| Title: | /noDisp/metal_frag sin-conh35bb3lyp_singlet |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/14944 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | H 15 Co 1 N 5 |
| 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: | -427.600076232 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -427.6000762 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0319 | 0.0005 | 0.9534 | 0.9539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -3.0758 | -3.1004 | -17.8094 | -0.0040 | -0.1376 | -0.0023 |
Report data
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