I did a TDDFT calculation to get the emission spectra of my molecule. Here are the first five roots for the emission calculation:
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Root 1 singlet a 0.093596388 a.u. 2.5469 eV
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Transition Moments X -0.01267 Y 0.11330 Z -0.00853
Transition Moments XX -0.17432 XY -0.11698 XZ 0.08725
Transition Moments YY 0.50038 YZ 0.04076 ZZ -0.00276
Dipole Oscillator Strength 0.0008155382
Electric Quadrupole 0.0000000006
Magnetic Dipole 0.0000000172
Total Oscillator Strength 0.0008155561
Occ. 118 a --- Virt. 119 a -0.99690 X
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Root 2 singlet a 0.125536009 a.u. 3.4160 eV
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Transition Moments X -1.40368 Y -0.22255 Z -0.09172
Transition Moments XX -0.86565 XY 0.08026 XZ 0.72579
Transition Moments YY -4.46850 YZ -0.97403 ZZ 0.39936
Dipole Oscillator Strength 0.1697471134
Electric Quadrupole 0.0000000828
Magnetic Dipole 0.0000000989
Total Oscillator Strength 0.1697472950
Occ. 118 a --- Virt. 120 a 0.95252 X
Occ. 118 a --- Virt. 121 a 0.28877 X
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Root 3 singlet a 0.130233593 a.u. 3.5438 eV
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Transition Moments X 0.04368 Y 0.07607 Z 0.00812
Transition Moments XX 0.21272 XY -0.14124 XZ 0.00845
Transition Moments YY 0.21031 YZ -0.10142 ZZ -0.01092
Dipole Oscillator Strength 0.0006738052
Electric Quadrupole 0.0000000006
Magnetic Dipole 0.0000000089
Total Oscillator Strength 0.0006738146
Occ. 117 a --- Virt. 119 a -0.99558 X
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Root 4 singlet a 0.135112905 a.u. 3.6766 eV
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Transition Moments X -1.61404 Y -0.10037 Z -0.10533
Transition Moments XX -0.92285 XY -0.71420 XZ 0.79973
Transition Moments YY -3.91548 YZ -1.09555 ZZ 0.35107
Dipole Oscillator Strength 0.2365653107
Electric Quadrupole 0.0000000939
Magnetic Dipole 0.0000000166
Total Oscillator Strength 0.2365654212
Occ. 118 a --- Virt. 120 a 0.27816 X
Occ. 118 a --- Virt. 121 a -0.94577 X
Occ. 118 a --- Virt. 122 a -0.12569 X
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Root 5 singlet a 0.144664128 a.u. 3.9365 eV
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Transition Moments X -1.29163 Y 1.43040 Z 0.11014
Transition Moments XX-13.39872 XY 1.41335 XZ -0.50657
Transition Moments YY 14.47237 YZ 0.64851 ZZ 0.27558
Dipole Oscillator Strength 0.3593917443
Electric Quadrupole 0.0000031743
Magnetic Dipole 0.0000000937
Total Oscillator Strength 0.3593950123
Occ. 117 a --- Virt. 120 a -0.06248 X
Occ. 117 a --- Virt. 121 a 0.07336 X
Occ. 118 a --- Virt. 121 a -0.11547 X
Occ. 118 a --- Virt. 122 a 0.97589 X
Occ. 118 a --- Virt. 123 a -0.05942 X
For my case, experimental emission is at 492 nm or 2.52 eV. In this case which root should I take to compare with the experiment? Should I always take the first root following the Kasha's rule?
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blocks. I edited it for you this time (and last time), please take a look at the edit history! $\endgroup$