GENERAL INFO
| Title: | c60az-acceptor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4064 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C63H7N |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2456.37753974 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2456.3775397 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.6081 | 0.0001 | -0.4977 | 3.6423 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -337.1715 | -360.1009 | -363.3912 | -0.0009 | 2.5418 | -0.0001 |
Report data
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