GENERAL INFO
| Title: | adenine+3dioxane_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320115 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C17H29N5O6 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1390.5269382 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.4892 | 2.0973 | -0.7303 | 2.2740 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -135.0632 | -163.0167 | -173.7737 | -7.4617 | 6.6500 | -2.1670 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1390.63753847 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1390.6375385 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.7075 | 2.1389 | -0.7656 | 2.3794 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.4156 | -166.6320 | -178.3853 | -7.9120 | 7.4090 | -2.9253 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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