GENERAL INFO
| Title: | tCo-CN+6H2O_tdcamb3_ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320087 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C12H20N4O8 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1289.75114255 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3783 | 12.0581 | 1.5154 | 12.2309 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.3844 | -187.3399 | -131.9979 | 2.0471 | 16.3805 | 2.2253 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1289.7511426 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3783 | 12.0581 | 1.5154 | 12.2309 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -196.3844 | -187.3399 | -131.9979 | 2.0470 | 16.3805 | 2.2253 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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