GENERAL INFO
| Title: | /sm template-1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/236875 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Fernandez, Gilberto |
| Formula: | C35H22N6O2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1952.22174003 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1952.22174 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.1914 | 6.7792 | -2.5983 | 9.5416 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -211.4279 | -285.8029 | -253.6478 | -30.2330 | 14.9381 | -3.0463 |
Report data
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