WebMO Job Summary

368: C8H2O6Co2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C8H2Co2O6
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -3522.73972366 Hartree
ZPE 0.081412 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3522.639767 Hartree
Enthalpy -3522.638822 Hartree
Free Energy -3522.707620 Hartree
Cv 62.490 cal/mol-K
Entropy 144.797 cal/mol-K
Dipole Moment 1.4984 Debye
Server localhost (6676)
CPU time 1138.4 sec

Geometry Sequence Energies

Step Energy  
0 -3522.73182708  
1 -3522.73968735  
2 -3522.73971398  
3 -3522.73972035  
4 -3522.73972230  
5 -3522.73972331  
6 -3522.73972366  
7 -3522.73972366  
8 -3522.73972366  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.58559 0.01953317985
b 0.34507 0.01151029623
c 0.32679 0.01090054107

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 9.8559 0.0000
2 B1 55.4708 0.4783
3 B2 60.4698 0.0019
4 A1 63.0018 0.0489
5 A2 66.8586 0.0000
6 A1 75.8165 0.4062
7 A1 87.5842 0.0169
8 B1 88.1784 0.0692
9 B2 88.4914 0.0094
10 A2 98.5254 0.0000
11 B2 107.4752 1.0110
12 B1 111.7912 0.1244
13 A1 221.4485 0.0065
14 A2 324.5995 0.0000
15 B1 331.9346 0.0637
16 B2 385.6293 16.4033
17 A1 395.1038 1.0231
18 A2 410.4875 0.0000
19 B1 416.1107 9.5537
20 A2 441.6431 0.0000
21 B2 444.8517 1.4233
22 A1 448.9219 2.9783
23 B2 458.3792 0.2805
24 B1 468.0799 3.7640
25 A1 480.7078 21.0090
26 A2 499.5996 0.0000
27 B2 501.7762 72.2389
28 A1 509.9034 50.2922
29 B1 517.6126 103.1918
30 A2 522.3006 0.0000
31 B2 527.5454 17.5819
32 A1 546.6364 7.1874
33 B2 548.5590 272.5069
34 A1 585.9667 45.8509
35 B1 630.4421 9.3768
36 A1 819.5589 1.3789
37 B2 833.9725 59.4119
38 A2 843.3325 0.0000
39 B1 961.1626 29.8630
40 A1 1447.7421 31.3088
41 A2 2100.5050 0.0000
42 B2 2101.2124 3.9022
43 A1 2117.5310 981.4882
44 B1 2124.6626 1510.1651
45 B2 2137.3344 1854.0599
46 A1 2181.6758 176.8237
47 B1 3253.5368 0.6325
48 A1 3281.5429 0.5895
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA