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TOT
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TOT
b3lyp base: 6-311++G** protonadas Conformeros
Catión H298 G298 Gi-Gj ni/nj
6 metil 5h O2 -455.665364 -455.708016 0.000000 1
6 metil 5h O2 -455.664742 -455.707392 -0.000624 5.16407E-01
TOT
TOT
TOT
TOT
% DH(conf k-conf1) H298 G298
98.7 0.0 -493.775375 -493.820948
1.3 11.3
100.0
100.0
100.0 0.05
100.0
10
90
0.11
100.0
% DH(conf k-conf1) H298 G298
65.9 0.0 -455.665152 -455.707803
34.1 1.6
100.0
0.52
100.0 1.61
100.0 0.01
100.0 0.01
H298 G298
Dopa prot C1 -516.986745 -517.034672 No son enant Enant ok
Dopa prot C2 -516.986466 -517.034729 No son enant
Dopa prot C3 -516.984873 -517.032870 Enant
Dopa prot C10 -516.984873 -517.032870 No son enant
Dopa prot C11 -516.986745 -517.034672 Enant OK Enant borrrar
Dopa prot C12 -516.986745 -517.034672 Enant BORRAR
b3lyp base: 6-311++G(3df,2p) Neutro Conformeros
Conformero Catión H298 G298 Gi-Gj ni/nj %
1 6 metil 5H -493.441164 ### 0.000000 1 98.9
2 6 metil 5H -493.441065 ### -0.004250 1.10973E-02 1.1
TOT 100.0
DH(conf k-conf1) H298 G298
0.0 ### ###
0.3
0.01