WebMO Job Summary

385702: N32Ca16, Molecular Energy - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) SP
Method B3LYP
Stoichiometry Ca16N32
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -12593.8267872 Hartree
Dipole Moment 25.1246 Debye
Server class (387285)
CPU time 275327.3 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0594253 0.00198221464
b 0.0301273 0.00100493856
c 0.0275695 0.00091961953

Partial Charges

Atom Symbol Charge
1 N -0.101577  
2 N -0.197003  
3 Ca -0.643376  
4 Ca 1.480089  
5 N -1.225655  
6 N 0.049439  
7 N 0.125552  
8 Ca 0.889376  
9 Ca 0.567656  
10 N -0.245929  
11 N -0.135625  
12 N -0.909770  
13 N -0.215188  
14 N -0.259939  
15 Ca 0.889376  
16 Ca 0.567656  
17 N -0.245929  
18 N -0.135625  
19 N -0.909770  
20 N -0.215188  
21 N -0.259939  
22 Ca 0.506535  
23 Ca 0.946472  
24 N 0.127034  
25 N -0.392108  
26 N -0.695167  
27 N -0.028527  
28 N -0.217720  
29 Ca 0.089143  
30 Ca 0.490290  
31 N -0.347299  
32 N 0.321243  
33 N -0.552468  
34 Ca 0.301889  
35 Ca 0.538656  
36 N -0.816990  
37 N 0.570663  
38 N -0.446497  
39 Ca 0.301889  
40 Ca 0.538656  
41 N -0.816990  
42 N 0.570663  
43 N -0.446497  
44 Ca 0.521056  
45 Ca 0.655826  
46 N -2.451923  
47 N 2.397905  
48 N -0.534365  

Quote

STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE.