GENERAL INFO
| Title: | /Gaussian_calculation/3ODA 3ODA |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113608 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Benzidi, Hind |
| Formula: | C54H117N3 |
| Calculation type: | Single point Structure |
| Method(s): | wb97xd nosymm - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2292.02274867 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2292.0227487 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.3667 | 3.4065 | -1.1933 | 3.6280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -371.8039 | -341.1964 | -394.6643 | 10.9334 | -9.1951 | 3.6423 |
Report data
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