GENERAL INFO
| Title: | c60znttp |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4055 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C116H40N4O10Zn |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7188.11196124 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7188.1119612 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0995 | -1.8283 | 2.6767 | 3.2430 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -620.7034 | -766.4329 | -718.6633 | 12.8803 | -14.9106 | -3.1046 |
Report data
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