GENERAL INFO
| Title: | c60znttp-acceptor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4054 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C60 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2283.31089376 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2283.3108938 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0005 | -0.0000 | -0.0003 | 0.0006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -332.4604 | -332.4598 | -332.4571 | -0.0005 | -0.0001 | -0.0019 |
Report data
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