GENERAL INFO
| Title: | B3LYP_complex_l95 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4289 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Escayola, Silvia |
| Formula: | C28H20HgN8S2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2356.69897428 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2356.6989743 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.8887 | -1.4559 | -2.4130 | 5.6428 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -219.4097 | -192.2816 | -294.2853 | -12.8949 | 5.3447 | -6.0836 |
Report data
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