WebMO Job Summary

310: C7H6O5Fe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H6FeO5
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1910.09402996 Hartree
ZPE 0.121260 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1909.957415 Hartree
Enthalpy -1909.956471 Hartree
Free Energy -1910.016541 Hartree
Cv 51.892 cal/mol-K
Entropy 126.428 cal/mol-K
Dipole Moment 3.7754 Debye
Server localhost (6779)
CPU time 30937.8 sec

Geometry Sequence Energies

Step Energy  
0 -1910.04421323  
1 -1910.07562055  
2 -1910.07885513  
3 -1910.08051567  
4 -1910.08190078  
5 -1910.08198562  
6 -1910.08202478  
7 -1910.08202802  
8 -1910.08202885  
9 -1910.08203033  
10 -1910.08203208  
11 -1910.08203372  
12 -1910.08203570  
13 -1910.08203703  
14 -1910.08203900  
15 -1910.08204162  
16 -1910.08204502  
17 -1910.08205245  
18 -1910.08205567  
19 -1910.08204526  
20 -1910.08207864  
21 -1910.08172096  
22 -1910.08218801  
23 -1910.08235795  
24 -1910.08293117  
25 -1910.08395898  
26 -1910.08776882  
27 -1910.08875375  
28 -1910.08906446  
29 -1910.09192488  
30 -1910.09296990  
31 -1910.09336609  
32 -1910.09351545  
33 -1910.09367415  
34 -1910.09381200  
35 -1910.09392281  
36 -1910.09396297  
37 -1910.09398750  
38 -1910.09399991  
39 -1910.09400552  
40 -1910.09400723  
41 -1910.09400815  
42 -1910.09400841  
43 -1910.09400858  
44 -1910.09400878  
45 -1910.09400893  
46 -1910.09400905  
47 -1910.09400913  
48 -1910.09400922  
49 -1910.09400935  
50 -1910.09400954  
51 -1910.09400987  
52 -1910.09401045  
53 -1910.09401146  
54 -1910.09401340  
55 -1910.09401610  
56 -1910.09401832  
57 -1910.09401999  
58 -1910.09402346  
59 -1910.09402799  
60 -1910.09402929  
61 -1910.09402986  
62 -1910.09402996  
63 -1910.09402996  
64 -1910.09402996  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.79880 0.02664509992
b 0.61676 0.02057289914
c 0.55024 0.01835403077

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 31.1291 0.0147
2 A 49.0849 0.3909
3 A 63.2054 0.0186
4 A 94.9178 0.0074
5 A 96.1631 0.2303
6 A 108.7042 0.1240
7 A 109.5119 1.1751
8 A 120.3967 0.2764
9 A 138.6906 2.8099
10 A 190.5615 0.3121
11 A 242.1060 5.2988
12 A 247.5806 2.6857
13 A 322.0042 1.4697
14 A 324.7674 0.1033
15 A 377.5866 0.1561
16 A 402.7613 6.0241
17 A 418.6137 19.2218
18 A 420.8935 9.3673
19 A 449.9768 3.2001
20 A 474.5212 9.0910
21 A 478.9371 3.4037
22 A 512.9920 3.1127
23 A 527.2128 20.3771
24 A 563.4682 2.4314
25 A 579.8518 16.8034
26 A 624.8539 102.7771
27 A 629.4037 107.9745
28 A 649.7577 97.8704
29 A 926.8883 54.8312
30 A 1021.8173 9.2821
31 A 1040.8493 27.5568
32 A 1165.5033 69.0832
33 A 1175.1379 0.5827
34 A 1215.4886 21.4230
35 A 1323.7330 405.2611
36 A 1414.1062 15.4389
37 A 1492.7750 1.2386
38 A 1499.7102 9.6083
39 A 1510.9753 5.3976
40 A 1524.0973 24.5390
41 A 1524.5175 70.8014
42 A 2037.0661 1227.9490
43 A 2049.4471 1200.4483
44 A 2081.2588 334.3134
45 A 2139.3433 451.3682
46 A 3060.5741 0.5929
47 A 3102.2682 21.7494
48 A 3126.9362 0.6908
49 A 3149.2160 20.7149
50 A 3194.9088 10.7018
51 A 3200.9249 4.2870
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP.