WebMO Job Summary

124406: 11. o,m-2,3-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 -869.042482882 Hartree
ZPE 0.150032 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -868.878601 Hartree
Enthalpy -868.877657 Hartree
Free Energy -868.934555 Hartree
Cv 49.140 cal/mol-K
Entropy 119.752 cal/mol-K
Dipole Moment 5.2047 Debye
Server batch (126846)
CPU time 93932.5 sec

Geometry Sequence Energies

Step Energy  
0 -868.978156823  
1 -869.009242875  
2 -869.027384167  
3 -869.023754314  
4 -869.034322136  
5 -869.036389905  
6 -869.036264298  
7 -869.039135443  
8 -869.039800804  
9 -869.040741901  
10 -869.041950495  
11 -869.042210292  
12 -869.042274171  
13 -869.042339967  
14 -869.042389883  
15 -869.042449101  
16 -869.042474960  
17 -869.042480089  
18 -869.042481689  
19 -869.042482233  
20 -869.042482532  
21 -869.042482813  
22 -869.042482866  
23 -869.042482882  
24 -869.042482882  
25 -869.042482882  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94116 0.03139371838
b 0.44793 0.01494133652
c 0.32610 0.01087752514

Partial Charges

Atom Symbol Charge
1 C -0.259181  
2 O -0.254098  
3 C 0.450834  
4 C 0.577965  
5 C -0.173541  
6 C 0.048711  
7 C -0.068677  
8 C -0.400620  
9 C -0.202360  
10 H 0.173098  
11 H 0.147436  
12 H 0.177226  
13 N 0.065609  
14 O -0.139672  
15 O -0.114976  
16 N 0.042209  
17 O -0.077471  
18 O -0.111616  
19 O -0.417673  
20 H 0.175028  
21 H 0.184613  
22 H 0.177158  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 32.5535 2.5359
2 A 55.0917 0.7604
3 A 68.6667 1.3615
4 A 96.4481 3.9703
5 A 121.9458 1.4236
6 A 131.4026 0.3487
7 A 155.9211 0.2782
8 A 180.8754 0.4727
9 A 198.0021 1.1013
10 A 217.9225 0.7780
11 A 259.4745 4.0297
12 A 291.5268 3.2231
13 A 338.5823 5.9279
14 A 368.8878 0.5668
15 A 391.1588 6.8762
16 A 400.2741 3.6149
17 A 451.2895 6.3318
18 A 539.6901 6.0037
19 A 578.7743 2.9816
20 A 613.8345 5.4601
21 A 721.2060 8.9759
22 A 724.0487 5.1059
23 A 737.9586 43.3256
24 A 787.3272 41.8563
25 A 797.6374 1.6944
26 A 802.9449 16.9922
27 A 857.3332 8.5048
28 A 868.3957 3.3816
29 A 889.5256 20.0717
30 A 951.7269 43.1042
31 A 976.1450 0.7910
32 A 1028.0936 0.9780
33 A 1038.8726 11.6962
34 A 1103.7732 4.3933
35 A 1162.8330 48.9805
36 A 1185.7604 14.7093
37 A 1186.6845 1.1944
38 A 1208.8091 16.0556
39 A 1235.5098 13.0034
40 A 1255.5426 35.8168
41 A 1339.3205 11.9887
42 A 1354.8995 406.9725
43 A 1465.1490 181.9882
44 A 1480.3798 50.1043
45 A 1484.4158 121.5631
46 A 1493.4881 9.5261
47 A 1502.0114 7.0820
48 A 1503.4644 30.2926
49 A 1523.7117 44.8242
50 A 1657.6564 27.0510
51 A 1678.0199 47.3367
52 A 1712.6954 528.8773
53 A 1718.0288 118.8759
54 A 1842.6957 300.5617
55 A 3078.6061 19.4491
56 A 3163.6973 5.5844
57 A 3189.4908 2.6422
58 A 3204.9799 3.1760
59 A 3219.5952 4.8382
60 A 3231.5313 5.7462
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS)