WebMO Job Summary

328: C7H2O6Fe, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C7H2FeO6
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -1982.89878518 Hartree
ZPE 0.081221 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -1982.803433 Hartree
Enthalpy -1982.802488 Hartree
Free Energy -1982.861141 Hartree
Cv 47.888 cal/mol-K
Entropy 123.444 cal/mol-K
Dipole Moment 6.3409 Debye
Server localhost (13008)
CPU time 5283.3 sec

Geometry Sequence Energies

Step Energy  
0 -1982.89188066  
1 -1982.89523474  
2 -1982.89698708  
3 -1982.89749824  
4 -1982.89761601  
5 -1982.89769988  
6 -1982.89789806  
7 -1982.89805268  
8 -1982.89821800  
9 -1982.89843537  
10 -1982.89857983  
11 -1982.89871266  
12 -1982.89875792  
13 -1982.89877458  
14 -1982.89878204  
15 -1982.89878305  
16 -1982.89878343  
17 -1982.89878399  
18 -1982.89878441  
19 -1982.89878477  
20 -1982.89878499  
21 -1982.89878512  
22 -1982.89878518  
23 -1982.89878518  
24 -1982.89878518  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.85739 0.02859945196
b 0.49815 0.01661649540
c 0.43411 0.01448035094

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 30.7474 0.6599
2 A 34.6147 0.0141
3 A 62.9288 0.4383
4 A 74.2956 1.4046
5 A 94.7754 0.0730
6 A 94.8565 0.2549
7 A 103.1358 0.6994
8 A 106.0110 1.2577
9 A 201.7037 4.6357
10 A 266.0716 6.6604
11 A 300.8408 4.5125
12 A 327.9038 0.4574
13 A 356.3938 13.3037
14 A 422.6369 6.5536
15 A 436.7238 1.2917
16 A 448.3009 2.5213
17 A 481.3671 5.1638
18 A 488.0552 14.9462
19 A 510.9361 11.3706
20 A 521.7881 14.0884
21 A 580.4178 0.0033
22 A 607.5091 80.9998
23 A 622.2719 74.1092
24 A 634.1919 108.2033
25 A 727.9179 101.3385
26 A 763.1077 15.7945
27 A 815.7117 0.0021
28 A 893.8162 21.6107
29 A 925.0133 12.8179
30 A 1059.4297 8.9893
31 A 1091.8377 57.4712
32 A 1092.6229 3.3540
33 A 1155.6998 15.3728
34 A 1243.0450 726.8971
35 A 1356.4824 6.2165
36 A 1663.1429 1.9425
37 A 2065.6966 1397.7797
38 A 2071.6422 892.7022
39 A 2088.3092 538.3030
40 A 2148.4126 392.4281
41 A 3328.3624 9.7160
42 A 3353.2087 1.4262
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES