GENERAL INFO
| Title: | tCo-CN+6H2O_tdpbe_pc1_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320081 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C12H20N4O8 |
| 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: | -1288.57839452 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2343 | 10.0308 | 2.5062 | 10.8332 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.2901 | -190.7148 | -133.9148 | 0.5847 | 22.3232 | -5.6502 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1288.5783945 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2343 | 10.0308 | 2.5062 | 10.8332 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -209.2903 | -190.7148 | -133.9148 | 0.5846 | 22.3232 | -5.6502 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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