PROTONADAS 1,5 dimetil

b3lyp base: 6-311++G** protonadas Conformeros

Catión H298 G298 Gi-Gj ni/nj
1,5 dimetil O4 -493.775431 -493.821001 0.000000 1
1,5 dimetil O4 -493.771136 -493.816914 -0.004087 1.31883E-02

TOT

PROTONADAS 1,5 dimetil

b3lyp base: 6-311++G** protonadas Conformeros
Catión H298 G298 Gi-Gj ni/nj
1,5 dimetil O2 -493.761869 -493.808564 0.000000 1
1,5 dimetil O2 -493.760393 -493.807142 -0.001422 2.21795E-01

TOT

b3lyp base: 6-311++G** protonadas Conformeros

Catión H298 G298 Gi-Gj ni/nj
5,6 dimetil O4 -493.788668 -493.832759 0.000000 1
5,6 dimetil O4 -493.783607 -493.829955 -0.002804 5.13219E-02

TOT

b3lyp base: 6-311++G** protonadas Conformeros

Catión H298 G298 Gi-Gj ni/nj
5,6 dimetil O2 -493.773941 -493.818919 0.000000 1
5,6 dimetil O2 -493.771853 -493.816955 -0.001964 1.24928E-01

TOT

b3lyp base: 6-311++G** protonadas Conformeros

Catión H298 G298 Gi-Gj ni/nj
6 metil 5h O4 -455.659141 -455.701462 0.000000 1
6 metil 5h O4 -455.656936 -455.699289 -0.002173 1.00122E-01

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

b3lyp base: 6-311++G** Neutro Conformeros

Conformero Catión H298 G298 Gi-Gj ni/nj
1 5,6 dimetil -493.453471 -493.500254 0.000000 1
2 5,6 dimetil -493.452833 -493.500703 0.000449 1.60886E+00

TOT

b3lyp base: 6-311++G** Neutro Conformeros

Conformero Catión H298 G298 Gi-Gj ni/nj
1 1,5 dimetil -493.441164 -493.487556 0.000000 1
2 1,5 dimetil -493.441065 -493.483306 -0.004250 1.10973E-02

TOT

b3lyp base: 6-311++G** Neutro Conformeros

Conformero Catión H298 G298 Gi-Gj ni/nj
1 6 metil 5H -493.441164 -493.487556 0.000000 1
2 6 metil 5H -493.441065 -493.483306 -0.004250 1.10973E-02

TOT
 % DH(conf k-conf1) H298 G298
98.7 0.0 -493.775375 -493.820948
1.3 11.3

100.0

% DH(conf k-conf1) H298 G298

81.8 0.0 -493.761601 -493.808306
18.2 3.9

100.0

% DH(conf k-conf1) H298 G298

95.1 0.0 -493.788421 -493.832622
4.9 13.3

100.0 0.05

% DH(conf k-conf1) H298 G298

88.9 0.0 -493.773709 -493.818701
11.1 5.5

100.0
10
90
0.11

% DH(conf k-conf1) H298 G298

90.9 0.0 -455.658940 -455.701264
9.1 5.8

100.0
 % DH(conf k-conf1) H298 G298
65.9 0.0 -455.665152 -455.707803
34.1 1.6

100.0

0.52

% DH(conf k-conf1) H298 G298

38.3 0.0 -493.453078 -493.500531
61.7 1.7

100.0 1.61

% DH(conf k-conf1) H298 G298

98.9 0.0 -493.441163 -493.487509
1.1 0.3

100.0 0.01

% DH(conf k-conf1) H298 G298

98.9 0.0 -493.441163 -493.487509
1.1 0.3

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