WebMO Job Summary

347: C7H6O4N2Fe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H6FeN2O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1944.41589225 Hartree
ZPE 0.131181 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1944.269461 Hartree
Enthalpy -1944.268516 Hartree
Free Energy -1944.330330 Hartree
Cv 51.733 cal/mol-K
Entropy 130.097 cal/mol-K
Dipole Moment 7.4100 Debye
Server localhost (2098)
CPU time 7207.7 sec

Geometry Sequence Energies

Step Energy  
0 -1944.36225817  
1 -1944.40356924  
2 -1944.41392436  
3 -1944.41531098  
4 -1944.41541886  
5 -1944.41543163  
6 -1944.41543769  
7 -1944.41544298  
8 -1944.41544820  
9 -1944.41545263  
10 -1944.41545668  
11 -1944.41546169  
12 -1944.41547410  
13 -1944.41548659  
14 -1944.41548583  
15 -1944.41550989  
16 -1944.41561982  
17 -1944.41562916  
18 -1944.41569283  
19 -1944.41563443  
20 -1944.41575068  
21 -1944.41577175  
22 -1944.41576739  
23 -1944.41578739  
24 -1944.41577450  
25 -1944.41580134  
26 -1944.41580559  
27 -1944.41580756  
28 -1944.41580992  
29 -1944.41581574  
30 -1944.41582650  
31 -1944.41584622  
32 -1944.41587024  
33 -1944.41588423  
34 -1944.41588604  
35 -1944.41588795  
36 -1944.41589205  
37 -1944.41589215  
38 -1944.41589223  
39 -1944.41589225  
40 -1944.41589225  
41 -1944.41589225  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.85232 0.02843033496
b 0.45079 0.01503673585
c 0.43224 0.01441797445

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 15.9576 0.0121
2 A 37.2304 0.4585
3 A 39.4024 0.4027
4 A 69.4984 1.6238
5 A 87.5105 0.1639
6 A 95.1155 0.0897
7 A 95.7517 0.1503
8 A 100.7273 1.9511
9 A 144.9360 1.6009
10 A 176.8329 8.1182
11 A 250.0572 0.4482
12 A 280.5477 4.0964
13 A 314.3029 0.0775
14 A 390.5301 9.8442
15 A 410.1446 6.6749
16 A 437.8499 4.1503
17 A 452.3014 0.9947
18 A 478.9220 8.9153
19 A 490.6710 7.4831
20 A 494.1462 1.9111
21 A 521.1704 6.6932
22 A 527.2749 6.7101
23 A 550.5700 69.4193
24 A 620.7706 153.5033
25 A 628.0724 121.1814
26 A 642.0226 129.4020
27 A 693.3822 20.9927
28 A 723.9672 6.4069
29 A 896.4800 0.0818
30 A 910.5326 6.3182
31 A 967.9957 0.2962
32 A 1015.0035 14.6957
33 A 1055.7145 7.1900
34 A 1135.7382 1.0079
35 A 1208.5590 43.6737
36 A 1218.1911 6.7302
37 A 1258.3151 5.9391
38 A 1309.7096 63.8280
39 A 1359.6502 119.3705
40 A 1391.7632 18.4062
41 A 1501.9145 80.9664
42 A 1548.6728 66.8439
43 A 1551.7519 60.0784
44 A 1566.3129 114.8603
45 A 2018.7011 1184.6956
46 A 2038.3233 1301.3032
47 A 2069.8247 427.5873
48 A 2130.3305 444.6616
49 A 3047.1536 43.4429
50 A 3050.5902 39.7950
51 A 3116.6852 21.6043
52 A 3126.6732 24.5582
53 A 3654.8302 79.5103
54 A 3662.6523 19.8216
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK