GENERAL INFO
| Title: | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216458 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C22H27N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1265.25363806 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1265.2536381 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9634 | 2.6896 | 3.6825 | 4.9649 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -78.1969 | -131.3643 | -158.2473 | 3.8328 | -12.8577 | -4.6577 |
Report data
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