GENERAL INFO
| Title: | /sm template-2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/236876 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Fernandez, Gilberto |
| Formula: | C37H26N6O2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RMN15 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2030.77848872 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2030.7784887 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1479 | -2.6832 | -0.4614 | 2.7266 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -202.8810 | -250.0740 | -278.1140 | 23.8832 | 29.7031 | 4.1521 |
Report data
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