GENERAL INFO
| Title: | tC-DEA+6H2O_tdpbe_ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320099 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C15H30N4O7S |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RPBE1PBE TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1732.01332142 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6355 | -8.2802 | -4.3959 | 12.7459 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.7077 | -168.7215 | -181.5504 | 44.1398 | 27.4705 | 13.3822 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1732.0133214 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 8.6355 | -8.2802 | -4.3959 | 12.7459 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.7077 | -168.7215 | -181.5504 | 44.1397 | 27.4705 | 13.3822 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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