GENERAL INFO
| Title: | SP_Int9-RE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/319640 |
| 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: | -1334.48342967 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1334.4834297 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.6049 | -1.3173 | 2.8762 | 15.9223 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.5193 | -157.4795 | -173.7101 | 16.9073 | 9.3628 | 3.5724 |
Report data
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