GENERAL INFO
| Title: | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216461 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C22H29N2O5 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1341.72156725 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1341.7215673 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.2071 | 6.1569 | 2.4615 | 13.8917 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -92.6603 | -134.8644 | -165.9065 | 1.8784 | -0.5820 | 6.3293 |
Report data
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