GENERAL INFO
| Title: | SP_TS2_A |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319645 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C17H23NO6Pd |
| Calculation type: | Single point Structure |
| Method(s): | RM06L |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1296.08553198 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1296.085532 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.6249 | 3.7521 | -1.4781 | 5.4225 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.5824 | -164.8748 | -148.0040 | -12.8926 | 4.6177 | -4.3034 |
Report data
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