GENERAL INFO
| Title: | SP_TS-RE_6-members |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319641 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alves, Erick |
| Formula: | C18H17N3O2Pd |
| 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: | -1139.07059399 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1139.070594 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.6173 | 7.6923 | 7.7114 | 16.6683 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -103.0126 | -134.0255 | -138.9663 | 10.8320 | -2.3217 | 4.7911 |
Report data
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