GENERAL INFO
| Title: | uracil+4H2O_tdpbe_pc1_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320065 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C4H12N2O6 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RPBE1PBE TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -719.712720094 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3963 | -12.1127 | -1.2819 | 12.6450 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.1591 | -73.0378 | -67.3988 | -20.8450 | -4.6924 | 8.2773 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -719.7127201 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3963 | -12.1127 | -1.2819 | 12.6450 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.1591 | -73.0378 | -67.3988 | -20.8450 | -4.6924 | 8.2773 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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