WebMO Job Summary

484748: C9H14O7N3P, Geometry Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT Geom=Connectivity
Stoichiometry C9H14N3O7P
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1383.63509809 Hartree
Dipole Moment 5.4996 Debye
Server batch (497627)
CPU time 32131.4 sec

Geometry Sequence Energies

Step Energy  
0 -1383.61037043  
1 -1383.62570306  
2 -1383.62919995  
3 -1383.63090838  
4 -1383.63171850  
5 -1383.63203748  
6 -1383.63282481  
7 -1383.63334494  
8 -1383.63361051  
9 -1383.63379047  
10 -1383.63398581  
11 -1383.63407158  
12 -1383.63411636  
13 -1383.63415112  
14 -1383.63418231  
15 -1383.63427109  
16 -1383.63439171  
17 -1383.63452677  
18 -1383.63466381  
19 -1383.63480510  
20 -1383.63480167  
21 -1383.63492522  
22 -1383.63494969  
23 -1383.63493328  
24 -1383.63497580  
25 -1383.63497245  
26 -1383.63498092  
27 -1383.63498416  
28 -1383.63499112  
29 -1383.63499208  
30 -1383.63498264  
31 -1383.63501394  
32 -1383.63497828  
33 -1383.63498227  
34 -1383.63500588  
35 -1383.63500490  
36 -1383.63500582  
37 -1383.63500588  
38 -1383.63408407  
39 -1383.63456799  
40 -1383.63501609  
41 -1383.63459170  
42 -1383.63505335  
43 -1383.63497338  
44 -1383.63501026  
45 -1383.63505396  
46 -1383.63507348  
47 -1383.63507766  
48 -1383.63508449  
49 -1383.63507993  
50 -1383.63495922  
51 -1383.63508189  
52 -1383.63508808  
53 -1383.63509242  
54 -1383.63509533  
55 -1383.63509752  
56 -1383.63509777  
57 -1383.63509793  
58 -1383.63509806  
59 -1383.63509809  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.4115390 0.01372746342
b 0.2018762 0.00673386520
c 0.1437935 0.00479643487

Quote

THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM.