GENERAL INFO
| Title: | tCo-CN+8H2O_tdb3-gd3bj_pc1_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320057 |
| Program: | Gaussian 16 EM64L-G16RevB.01 |
| Author: | Pearce, Harrison |
| Formula: | C12H24N4O10 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1442.99158491 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2447 | 14.9299 | -8.9480 | 17.5501 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -232.9556 | -173.9827 | -179.7031 | -16.2191 | -2.7550 | 0.4054 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| HF | -1442.9915849 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.2447 | 14.9299 | -8.9480 | 17.5501 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -232.9557 | -173.9827 | -179.7031 | -16.2192 | -2.7550 | 0.4054 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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