WebMO Job Summary

124407: 11. o,p-dinitromethyl benzoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C8H6N2O6
Symmetry C1
Basis 6-311+G(2d,p)
RM062X Energy -869.052635447 Hartree
ZPE 0.150170 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -868.888709 Hartree
Enthalpy -868.887765 Hartree
Free Energy -868.944814 Hartree
Cv 48.992 cal/mol-K
Entropy 120.069 cal/mol-K
Dipole Moment 3.6925 Debye
Server batch (126847)
CPU time 85383.3 sec

Geometry Sequence Energies

Step Energy  
0 -868.992513633  
1 -869.021570084  
2 -869.038568657  
3 -869.031233186  
4 -869.043082339  
5 -869.048694117  
6 -869.049849000  
7 -869.047433903  
8 -869.050073819  
9 -869.049051160  
10 -869.050529889  
11 -869.050907388  
12 -869.051201740  
13 -869.051505178  
14 -869.051821858  
15 -869.052361809  
16 -869.052527329  
17 -869.052618490  
18 -869.052631012  
19 -869.052634188  
20 -869.052634726  
21 -869.052635321  
22 -869.052635447  
23 -869.052635447  
24 -869.052635447  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.07165 0.03574639626
b 0.33368 0.01113036673
c 0.26911 0.00897654337

Partial Charges

Atom Symbol Charge
1 C -0.266310  
2 O -0.202171  
3 C 0.291788  
4 C 1.177992  
5 C -0.550007  
6 C -0.449135  
7 C 0.288508  
8 C -0.217259  
9 C -0.379174  
10 H 0.168400  
11 H 0.187440  
12 N -0.009315  
13 O -0.117494  
14 O -0.115019  
15 H 0.217708  
16 N 0.036878  
17 O -0.113287  
18 O -0.100721  
19 O -0.380131  
20 H 0.168526  
21 H 0.185001  
22 H 0.177782  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.5303 0.9648
2 A 50.3122 0.0547
3 A 62.6924 1.1493
4 A 84.3607 1.2283
5 A 104.0494 4.5028
6 A 150.4393 1.1920
7 A 163.9847 5.9388
8 A 175.1050 0.4692
9 A 196.9181 4.3340
10 A 249.5840 0.9942
11 A 279.4516 0.6989
12 A 314.6412 10.9477
13 A 331.0863 1.2332
14 A 368.5816 3.2714
15 A 393.4843 6.6534
16 A 428.1425 1.9780
17 A 498.4562 5.5201
18 A 538.8912 3.9188
19 A 556.2624 2.5415
20 A 628.9318 14.6750
21 A 684.9003 3.9781
22 A 705.0689 1.6764
23 A 763.1180 22.8093
24 A 775.6036 53.9441
25 A 807.9035 7.0435
26 A 815.5591 2.4426
27 A 853.8302 42.8517
28 A 876.7714 22.0284
29 A 890.4131 11.8132
30 A 954.7485 18.1308
31 A 959.6322 15.8742
32 A 1011.2530 2.3559
33 A 1025.4695 10.1964
34 A 1093.9690 66.7007
35 A 1148.6210 6.1042
36 A 1169.7303 25.4881
37 A 1189.5108 2.7746
38 A 1202.1527 41.5182
39 A 1236.8482 18.6728
40 A 1279.0703 48.7198
41 A 1343.9510 331.8563
42 A 1357.0009 108.2008
43 A 1454.6675 23.6083
44 A 1460.6859 323.6693
45 A 1475.3754 114.6828
46 A 1486.3850 27.7194
47 A 1497.5143 11.4032
48 A 1504.7168 15.5544
49 A 1539.9005 7.6310
50 A 1653.4786 114.0630
51 A 1677.5559 133.9173
52 A 1706.4845 114.1287
53 A 1717.8965 338.5944
54 A 1854.8458 285.7181
55 A 3086.5630 20.5595
56 A 3171.0851 5.4244
57 A 3201.7138 4.2847
58 A 3204.9688 1.7162
59 A 3232.7210 26.8392
60 A 3236.2249 11.9263
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST