WebMO Job Summary

225174: C3H7ON dimethyl formamide Cs, Coordinate Scan - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY
Method B3LYP
Stoichiometry C3H7NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -248.595277317 Hartree
Dipole Moment 4.1846 Debye
Server class (226178)
CPU time 15053 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 8.9175110 0.29745614881
b 4.1918533 0.13982517532
c 2.9574247 0.09864906942

Partial Charges

Atom Symbol Charge
1 C -0.306806  
2 N 0.028156  
3 C 0.243817  
4 O -0.493770  
5 H 0.114738  
6 H 0.167706  
7 H 0.114675  
8 H 0.066479  
9 C -0.294725  
10 H 0.122960  
11 H 0.122951  
12 H 0.113818  

Coordinate Scan

Coordinate Energy (au)  
0.000000 -248.595278  
5.999955 -248.595112  
11.999900 -248.594605  
17.999888 -248.593744  
23.999882 -248.592515  
29.999862 -248.590917  
35.999839 -248.588964  
41.999926 -248.586685  
47.999917 -248.584128  
53.999922 -248.581356  
59.999921 -248.578448  
65.999920 -248.575494  
71.999923 -248.572594  
77.999931 -248.569847  
83.999936 -248.567349  
89.999871 -248.565178  
95.999881 -248.563392  
101.999884 -248.562017  
107.999916 -248.561055  
113.999917 -248.560499  
120.000006 -248.560365  
125.999953 -248.560745  
131.999888 -248.587031  
138.000058 -248.589049  
144.000136 -248.590778  
150.000107 -248.592212  
156.000100 -248.593354  
162.000105 -248.594216  
168.000115 -248.594813  
174.000053 -248.595163  
-179.999900 -248.595277  
-174.000049 -248.595163  
-168.000178 -248.594814  
-162.000095 -248.594217  
-156.000113 -248.593355  
-150.000117 -248.592213  
-144.000118 -248.590779  
-138.000161 -248.589051  
-132.000138 -248.587033  
-126.000155 -248.584742  
-120.000124 -248.582208  
-114.000061 -248.579471  
-108.000072 -248.576584  
-102.000069 -248.573615  
-96.000079 -248.570645  
-90.000126 -248.567772  
-84.000063 -248.565113  
-78.000131 -248.562809  
-72.000045 -248.561025  
-65.999998 -248.559959  
-59.999951 -248.559866  
-53.999920 -248.581357  
-47.999930 -248.584129  
-41.999870 -248.586685  
-35.999850 -248.588964  
-29.999850 -248.590917  
-23.999873 -248.592516  
-17.999820 -248.593745  
-11.999895 -248.594606  
-5.999841 -248.595111  
0.000123 -248.595277  
Animation speed  
Loop  

Quote

... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS