GENERAL INFO
| Title: | /Water/B3LYP-D3(BJ)_6-311+Gdp_mPW1P9W1_6-31+G(d,p) intermediate_D |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216462 |
| 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: | -1569.70356203 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1569.703562 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.3217 | -10.0428 | 2.7592 | 10.4199 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -153.9856 | -156.9033 | -180.5874 | 3.8667 | 0.9645 | -4.9417 |
Report data
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