WebMO Job Summary

124404: 11. o,m-2,5-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 -869.052623015 Hartree
ZPE 0.150143 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -868.888660 Hartree
Enthalpy -868.887716 Hartree
Free Energy -868.945052 Hartree
Cv 49.030 cal/mol-K
Entropy 120.673 cal/mol-K
Dipole Moment 2.1526 Debye
Server batch (126844)
CPU time 112566 sec

Geometry Sequence Energies

Step Energy  
0 -868.994160901  
1 -869.025137830  
2 -869.042602575  
3 -869.033659584  
4 -869.046140005  
5 -869.049642979  
6 -869.050580243  
7 -869.050353009  
8 -869.050855524  
9 -869.044690442  
10 -869.051035724  
11 -869.051275620  
12 -869.051471663  
13 -869.051660448  
14 -869.051814009  
15 -869.052360150  
16 -869.052266261  
17 -869.052484021  
18 -869.052561103  
19 -869.052606427  
20 -869.052616782  
21 -869.052618296  
22 -869.052619854  
23 -869.052621195  
24 -869.052622625  
25 -869.052620788  
26 -869.052621855  
27 -869.052623220  
28 -869.052622461  
29 -869.052622547  
30 -869.052622891  
31 -869.052623015  
32 -869.052623015  
33 -869.052623015  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.91033 0.03036534028
b 0.36217 0.01208069084
c 0.27378 0.00913231780

Partial Charges

Atom Symbol Charge
1 C -0.260908  
2 O -0.203630  
3 C 0.392694  
4 C 1.197452  
5 C -0.435250  
6 C 0.186229  
7 C -0.236359  
8 C -0.273055  
9 C -0.687502  
10 N 0.054898  
11 O -0.116052  
12 O -0.104301  
13 H 0.174536  
14 H 0.186407  
15 N -0.006612  
16 O -0.121752  
17 O -0.108287  
18 H 0.207684  
19 O -0.378000  
20 H 0.167835  
21 H 0.179553  
22 H 0.184420  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 35.2767 1.0992
2 A 41.2427 0.0527
3 A 77.3396 1.3269
4 A 84.0551 1.3617
5 A 92.5417 6.3983
6 A 128.1917 0.5897
7 A 142.0021 0.2315
8 A 172.9500 7.6013
9 A 233.0553 2.3277
10 A 246.2657 0.8749
11 A 293.4462 5.2273
12 A 300.6258 2.0383
13 A 318.8215 0.2322
14 A 346.1750 5.5716
15 A 387.0093 10.0037
16 A 433.7169 0.8835
17 A 524.5423 12.1606
18 A 538.3565 2.8993
19 A 570.1964 4.4951
20 A 615.3149 6.7138
21 A 678.1379 2.3477
22 A 704.1496 2.0858
23 A 760.1374 10.8223
24 A 772.1196 53.9321
25 A 804.5549 8.3355
26 A 815.1985 2.7252
27 A 857.0224 23.1000
28 A 882.9530 72.2534
29 A 890.8444 10.1392
30 A 940.0052 11.3947
31 A 961.9447 10.2914
32 A 1005.4914 0.3923
33 A 1038.5224 15.4441
34 A 1102.5464 8.7401
35 A 1149.0921 23.4263
36 A 1164.0652 56.3637
37 A 1190.2694 3.3665
38 A 1203.7462 38.8860
39 A 1237.1872 31.0496
40 A 1285.4303 5.7314
41 A 1334.5161 401.8441
42 A 1353.6169 28.8067
43 A 1461.3659 412.1524
44 A 1469.8469 24.6305
45 A 1478.1600 55.1346
46 A 1490.0312 49.5617
47 A 1497.2034 17.2501
48 A 1502.9465 13.8468
49 A 1530.6704 8.1543
50 A 1658.3950 14.6016
51 A 1675.8495 15.4932
52 A 1699.4366 599.6506
53 A 1726.1562 46.5068
54 A 1858.8537 282.6042
55 A 3083.7700 19.4903
56 A 3164.2034 6.1250
57 A 3205.6220 4.9947
58 A 3224.3458 7.5138
59 A 3230.7800 16.2841
60 A 3234.6897 12.8521
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon