Geometry
Free Energy
tensormol01 - STP
0.09425273035886936 Ha
Geometry Optimization
tensormol02
Energy: -158.43650664651815 Ha
1 C -3.442763 -0.241334 -0.000322
2 C -3.767912 1.256585 0.016363
3 H -2.794077 -0.481310 -0.849548
4 H -4.312047 -0.899115 -0.074086
5 H -2.907610 -0.522484 0.914603
6 C -2.465180 2.138902 0.013238
7 H -4.380093 1.480163 0.899379
8 H -4.413986 1.503120 -0.836130
9 C -1.178118 1.302401 0.001992
10 H -2.450082 2.797385 0.890315
11 H -2.456810 2.817448 -0.848682
12 H -1.150417 0.620488 0.859858
13 H -0.260892 1.895329 0.045039
14 H -1.112320 0.689620 -0.905790
of 2
Harmonic Spectra
tensormol01
C4H10
Atomic Coordinates
indices
1 C -3.355131 -0.366417 0.000000
2 C -4.135941 1.285173 0.000000
3 H -2.681910 -0.442655 -0.828168
4 H -4.111482 -1.118510 -0.084788
5 H -2.814676 -0.505429 0.912954
6 C -2.347062 2.423891 0.000000
7 H -4.729450 1.456581 0.873651
8 H -4.829128 1.485369 -0.790135
9 C -1.073131 1.187827 0.000000
10 H -2.284329 3.038463 0.873651
11 H -2.278606 3.094530 -0.830937
12 H -1.194412 0.550649 0.850997
13 H -0.115320 1.662791 0.043674
14 H -1.141730 0.604936 -0.894669