GENERAL INFO
| Title: | c60znttp-donor-n |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4052 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C56H44N4O10Zn |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4907.25697257 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4907.2569726 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.8203 | 0.3573 | 1.9080 | 2.6612 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -380.4200 | -384.7317 | -406.0891 | 28.6879 | 4.9202 | -6.6198 |
Report data
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