| Program: | TURBOMOLE 6.4 |
| Formula: | C 3 H 4 O 1 |
| Calculation type: | Single point Excited state |
| Method(s): | TDDFT (b3-lyp, gridsize:m3, RPA) |
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
| Symmetry group of the molecule | c1 |
| Symmetry operators: | |
| c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
| 0.000000 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000002 | 1.260866 | 1.260864 |
| y | -0.000004 | 0.282324 | 0.282321 |
| z | 0.000000 | 0.000000 | 0.000000 |
| μ [Debye] | 3.2842 |
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 218.642487 | -238.857713 | -20.215226 |
| yy | 29.455779 | -45.771853 | -16.316074 |
| zz | 0.000000 | -18.663206 | -18.663206 |
| xy | 0.000038 | -0.746807 | -0.746769 |
| xz | 0.000000 | 0.000000 | 0.000000 |
| yz | 0.000000 | 0.000000 | 0.000000 |
| 1/3 trace | -18.398168 |
| Anisotropy | 3.637799 |
| Serial | 1 |
| Label | a |
| Occupied orbitals | 15 |
| Secondary orbitals | 133 |
| Number of basis functions | 148 |
| Total energy b3-lyp | -191.8830116755 | Eh |
| Root | Spin | Total energy (au) | ∆E (eV) | ∆E (cm-1) | nm | osc. strength | Transition dipole moment | |||
|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | Total | |||||||
| GS | singlet | -191.883012 | 0.00 | 0 | 0.0000 | |||||
| 1a | singlet | -191.749324 | 3.64 | 29341 | 340.818 | 2.00E-05 | 0.00 | 0.00 | -1.49E-02 | 1.49E-02 |
| 2a | singlet | -191.651023 | 6.31 | 50916 | 196.403 | 3.44E-01 | -1.49 | -7.32E-02 | 0.00 | 1.49 |
| 3a | singlet | -191.637381 | 6.68 | 53910 | 185.495 | 1.00E-04 | 0.00 | 0.00 | -2.48E-02 | 2.48E-02 |
| 4a | singlet | -191.613933 | 7.32 | 59056 | 169.331 | 3.49E-04 | 0.00 | 0.00 | -4.41E-02 | 4.41E-02 |
| 5a | singlet | -191.590482 | 7.96 | 64203 | 155.756 | 3.95E-02 | -9.48E-02 | -4.40E-01 | 0.00 | 4.50E-01 |
| 6a | singlet | -191.585185 | 8.10 | 65366 | 152.986 | 1.46E-02 | 8.56E-02 | 2.58E-01 | 0.00 | 2.71E-01 |
| 7a | singlet | -191.583201 | 8.16 | 65801 | 151.974 | 1.97E-03 | 0.00 | 0.00 | 9.94E-02 | 9.94E-02 |
| 8a | singlet | -191.577049 | 8.33 | 67151 | 148.918 | 1.76E-01 | -7.14E-01 | -5.94E-01 | 0.00 | 9.29E-01 |
| 9a | singlet | -191.563040 | 8.71 | 70226 | 142.398 | 7.00E-03 | 0.00 | 0.00 | -1.81E-01 | 1.81E-01 |
| 10a | singlet | -191.559874 | 8.79 | 70920 | 141.003 | 1.12E-03 | -6.71E-02 | 2.62E-02 | 0.00 | 7.21E-02 |
eVcm-1nm
Bandwidth:
min X:
max X:
1 singlet a∆E (eV): 3.64Osc. strength : 2.00E-05
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 15a | -7.30 | 16a | -2.02 | 97.9 |
2 singlet a∆E (eV): 6.31Osc. strength : 3.44E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 14a | -8.33 | 16a | -2.02 | 92.6 |
3 singlet a∆E (eV): 6.68Osc. strength : 1.00E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 15a | -7.30 | 17a | 0.80 | 95.4 |
4 singlet a∆E (eV): 7.32Osc. strength : 3.49E-04
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 13a | -10.76 | 16a | -2.02 | 97.0 |
5 singlet a∆E (eV): 7.96Osc. strength : 3.95E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 15a | -7.30 | 18a | 1.50 | 68.1 |
| 15a | -7.30 | 19a | 1.67 | 12.3 |
| 12a | -11.02 | 16a | -2.02 | 8.9 |
| 14a | -8.33 | 17a | 0.80 | 8.8 |
6 singlet a∆E (eV): 8.10Osc. strength : 1.46E-02
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 15a | -7.30 | 19a | 1.67 | 80.8 |
| 15a | -7.30 | 18a | 1.50 | 17.4 |
7 singlet a∆E (eV): 8.16Osc. strength : 1.97E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 11a | -11.74 | 16a | -2.02 | 98.5 |
8 singlet a∆E (eV): 8.33Osc. strength : 1.76E-01
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 14a | -8.33 | 17a | 0.80 | 41.5 |
| 12a | -11.02 | 16a | -2.02 | 34.5 |
| 15a | -7.30 | 18a | 1.50 | 12.1 |
| 15a | -7.30 | 19a | 1.67 | 4.7 |
9 singlet a∆E (eV): 8.71Osc. strength : 7.00E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 14a | -8.33 | 18a | 1.50 | 87.6 |
| 14a | -8.33 | 19a | 1.67 | 11.6 |
10 singlet a∆E (eV): 8.79Osc. strength : 1.12E-03
| occ. orbital | energy / eV | virt. orbital | energy / eV | |coeff.|^2*100 |
|---|---|---|---|---|
| 15a | -7.30 | 20a | 2.63 | 92.8 |