GENERAL INFO
| Title: | /noDisp/complexes sin-fenilconh35 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/15641 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | C 6 H 20 Co 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: | -659.839491881 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -659.8394919 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.1546 | -0.0077 | 0.0203 | 10.1547 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -24.8497 | -45.5765 | -51.4743 | 0.0564 | 0.0353 | -0.0034 |
Report data
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