WebMO Job Summary

327: C7H4O6Fe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H4FeO6
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1984.12712492 Hartree
ZPE 0.105457 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1984.006834 Hartree
Enthalpy -1984.005890 Hartree
Free Energy -1984.066428 Hartree
Cv 49.462 cal/mol-K
Entropy 127.413 cal/mol-K
Dipole Moment 7.2232 Debye
Server localhost (12901)
CPU time 8674 sec

Geometry Sequence Energies

Step Energy  
0 -1984.11178052  
1 -1984.11487848  
2 -1984.11581687  
3 -1984.11597651  
4 -1984.11609108  
5 -1984.11627832  
6 -1984.11644619  
7 -1984.11657319  
8 -1984.11694144  
9 -1984.11743476  
10 -1984.11796536  
11 -1984.11807264  
12 -1984.11832542  
13 -1984.11864876  
14 -1984.11909990  
15 -1984.12066949  
16 -1984.12141353  
17 -1984.12268820  
18 -1984.12332741  
19 -1984.12348843  
20 -1984.12358993  
21 -1984.12362368  
22 -1984.12369440  
23 -1984.12374436  
24 -1984.12381241  
25 -1984.12413192  
26 -1984.12441741  
27 -1984.12517632  
28 -1984.12585512  
29 -1984.12645341  
30 -1984.12690379  
31 -1984.12704372  
32 -1984.12709287  
33 -1984.12710759  
34 -1984.12711282  
35 -1984.12711435  
36 -1984.12711664  
37 -1984.12712001  
38 -1984.12712311  
39 -1984.12712464  
40 -1984.12712488  
41 -1984.12712492  
42 -1984.12712492  
43 -1984.12712492  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.84570 0.02820951553
b 0.48237 0.01609013126
c 0.42262 0.01409708579

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 28.7935 0.0310
2 A 30.8354 0.8064
3 A 61.5209 0.4984
4 A 71.5619 2.0777
5 A 93.3858 0.4508
6 A 94.6647 0.0579
7 A 101.6227 1.1004
8 A 107.0820 1.9652
9 A 110.2563 0.4003
10 A 169.7039 4.3147
11 A 259.0346 6.3401
12 A 297.2342 4.8495
13 A 329.2861 0.3515
14 A 358.9330 12.9630
15 A 421.4211 6.0679
16 A 425.0569 4.2635
17 A 445.5826 1.9277
18 A 481.3261 5.0967
19 A 489.2052 14.3760
20 A 511.3809 7.9322
21 A 521.8831 13.2501
22 A 594.6049 62.0922
23 A 621.7887 73.8859
24 A 632.9884 116.1197
25 A 707.2289 83.2667
26 A 725.8612 3.9109
27 A 873.8762 2.6625
28 A 897.7250 3.1152
29 A 956.7152 76.0057
30 A 985.3329 2.5832
31 A 1010.8324 0.5507
32 A 1158.8627 14.6998
33 A 1187.7236 168.2679
34 A 1222.6851 3.1067
35 A 1227.7956 785.2520
36 A 1256.3857 51.1077
37 A 1401.9792 19.0568
38 A 1426.0024 28.7093
39 A 1541.1044 4.2517
40 A 1555.6898 1.2743
41 A 2063.8775 1406.6561
42 A 2067.3288 951.7620
43 A 2085.2264 510.4083
44 A 2146.4878 365.8164
45 A 3099.5878 32.0047
46 A 3100.9275 19.6564
47 A 3158.7806 5.1477
48 A 3173.0832 14.2604
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QED = W**5 (WHICH WAS WHAT WE WANTED)