GENERAL INFO
| Title: | Int2a3-cis-nbo |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/456 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 75 H 92 Al 2 Cl 1 N 2 O 10 |
| Calculation type: | Single point Structure |
| Method(s): | RB97D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3793.34122963 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3793.3412296 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.3527 | -33.0590 | 12.6829 | 38.5935 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -675.8776 | -856.8389 | -641.3816 | 116.8855 | -61.2408 | 116.4292 |
Report data
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