GENERAL INFO
| Title: | c60tpa-donor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4057 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C62H5N |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2417.12199449 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2417.1219945 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0688 | 0.0000 | 0.2715 | 2.0865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -346.9000 | -352.9416 | -353.6007 | 0.0000 | 1.7651 | 0.0000 |
Report data
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