GENERAL INFO
| Title: | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) TS5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216457 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Soysal, Esra Nur |
| Formula: | C24H31N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1569.59624579 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1569.5962458 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4037 | -8.7598 | 4.6457 | 9.9237 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -163.4137 | -139.9306 | -184.7990 | 2.2983 | 9.1769 | -2.2789 |
Report data
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