GENERAL INFO
| Title: | uracil+4H2O_tdwb_ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320063 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C4H12N2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -720.442486722 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1514 | -11.5649 | -0.8884 | 11.7968 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.1910 | -73.7964 | -64.0704 | -17.5438 | -6.2074 | 7.2935 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -720.4424867 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1514 | -11.5649 | -0.8884 | 11.7968 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.1910 | -73.7964 | -64.0704 | -17.5438 | -6.2074 | 7.2935 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
