GENERAL INFO
| Title: | c59pc |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4070 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C144H89N9O2 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6176.23262702 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6176.232627 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6037 | 0.1521 | -0.7725 | 0.9921 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -869.2202 | -883.1381 | -902.2660 | 0.4937 | 9.0471 | 17.2735 |
Report data
This HTML file
