WebMO Job Summary

385775: C4H8O4 acetic acid dimer C2h, Coordinate Scan - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C4H8O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -458.341781343 Hartree
Dipole Moment 0.0049 Debye
Server class (387358)
CPU time 37701.1 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.6285788 0.18774917947
b 0.3373178 0.01125171068
c 0.3195005 0.01065738952

Partial Charges

Atom Symbol Charge
1 C 0.510887  
2 C 0.510846  
3 C -0.394906  
4 H 0.148136  
5 H 0.145746  
6 H 0.145746  
7 O -0.466403  
8 O -0.388180  
9 H 0.299019  
10 C -0.394968  
11 H 0.148132  
12 H 0.145739  
13 H 0.145739  
14 O -0.466381  
15 O -0.388199  
16 H 0.299047  

Coordinate Scan

Coordinate Energy (au)  
3.700000 -458.363851  
3.730000 -458.36439  
3.759999 -458.364779  
3.790000 -458.365033  
3.820000 -458.365165  
3.850000 -458.365189  
3.880000 -458.365116  
3.910000 -458.364959  
3.940000 -458.364727  
3.970000 -458.364431  
4.000000 -458.36408  
4.029999 -458.363682  
4.059999 -458.363245  
4.089999 -458.362775  
4.119999 -458.362277  
4.149999 -458.361758  
4.179999 -458.361223  
4.209999 -458.360674  
4.239999 -458.360117  
4.269999 -458.359554  
4.299999 -458.35899  
4.329999 -458.358427  
4.359999 -458.357867  
4.389999 -458.357312  
4.419999 -458.356765  
4.449999 -458.356227  
4.479999 -458.355699  
4.509999 -458.355182  
4.539999 -458.354678  
4.569999 -458.354186  
4.599999 -458.353707  
4.629999 -458.353241  
4.659999 -458.352789  
4.689999 -458.352351  
4.719999 -458.351925  
4.749999 -458.351514  
4.779999 -458.351116  
4.809999 -458.350731  
4.839999 -458.35036  
4.869999 -458.350001  
4.899999 -458.349655  
4.929999 -458.349322  
4.959999 -458.349002  
4.989999 -458.348693  
5.019999 -458.348396  
5.049999 -458.348111  
5.079999 -458.347836  
5.109999 -458.347573  
5.139999 -458.34732  
5.169999 -458.347077  
5.199999 -458.346844  
5.229999 -458.34662  
5.259999 -458.346405  
5.289999 -458.346199  
5.319999 -458.346001  
5.349999 -458.345811  
5.379999 -458.345629  
5.409999 -458.345454  
5.439999 -458.345286  
5.469999 -458.345125  
5.499999 -458.34497  
5.529999 -458.34482  
5.559999 -458.344677  
5.589999 -458.344539  
5.619999 -458.344407  
5.649999 -458.344279  
5.679999 -458.344156  
5.709999 -458.344038  
5.739999 -458.343925  
5.769999 -458.343815  
5.799999 -458.34371  
5.829999 -458.343608  
5.859999 -458.34351  
5.889999 -458.343415  
5.919999 -458.343324  
5.949999 -458.343236  
5.979999 -458.343151  
6.009999 -458.343069  
6.039999 -458.34299  
6.070000 -458.342913  
6.100000 -458.342839  
6.129999 -458.342768  
6.159999 -458.342699  
6.189999 -458.342633  
6.219999 -458.342569  
6.249999 -458.342506  
6.279999 -458.342446  
6.309999 -458.342388  
6.339999 -458.342331  
6.369999 -458.342277  
6.399999 -458.342224  
6.429999 -458.342173  
6.459999 -458.342124  
6.489999 -458.342076  
6.519999 -458.34203  
6.549999 -458.341986  
6.579999 -458.341942  
6.609999 -458.3419  
6.639999 -458.341859  
6.669999 -458.34182  
6.699999 -458.341781  
Animation speed  
Loop  

Quote

WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS