GENERAL INFO
| Title: | SP_TS-RE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319642 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C23H25N3O2Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1334.44198311 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1334.4419831 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.5543 | 2.3373 | 3.0467 | 11.2311 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -137.1111 | -148.9069 | -176.7791 | 10.6749 | 8.1823 | 0.7448 |
Report data
This HTML file
