I am new to TDDFT calculations. I am facing problem in the interpretation of .log file. I have run TDDFT of one of the conformers of Phenylalanine to get "rotatory strength (R)" value. Following is the result which I couldn't interpret:
* + *
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.5672 -18.1242 19.3397 0.5942 89.50
2 1.1961 -4.7002 -5.6729 -3.0590 121.18
3 11.1825 4.7169 12.7308 9.5434 38.33
1/2[* + (*)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 2.0778 31.2853 -19.3186 4.6815
2 -11.5976 -3.1967 2.5528 -4.0805
3 8.8754 15.8155 2.0687 8.9198
1/2[* + (*)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 -0.0090 -0.0006 -0.0004 0.0100 0.0067
2 -0.0003 0.0000 -0.0001 0.0004 0.0003
3 -0.0018 -0.0031 0.0000 0.0049 0.0033
What is the magnitude and sign of the R value? What is R(length) and R(velocity)? How can I correlate this data with circular dichroism (CD)?