WebMO Job Summary

572038: C10H10O3N(+1) meta-arenium 3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C10H10NO3(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -667.102942068 Hartree
ZPE 0.187602 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -666.903596 Hartree
Enthalpy -666.902652 Hartree
Free Energy -666.954080 Hartree
Cv 45.003 cal/mol-K
Entropy 108.239 cal/mol-K
Dipole Moment 3.0281 Debye
Server batch (585102)
CPU time 14886 sec

Geometry Sequence Energies

Step Energy  
0 -667.020919120  
1 -667.068462570  
2 -667.092638946  
3 -667.096141379  
4 -667.084866900  
5 -667.099518996  
6 -667.100366849  
7 -667.100202267  
8 -667.100643842  
9 -667.100896707  
10 -667.101093063  
11 -667.101385070  
12 -667.045178944  
13 -667.101892933  
14 -667.099087435  
15 -667.102611679  
16 -667.102849724  
17 -667.102803697  
18 -667.102215178  
19 -667.102936900  
20 -667.102940573  
21 -667.102941511  
22 -667.102941870  
23 -667.102941988  
24 -667.102942045  
25 -667.102942068  
26 -667.102942068  
27 -667.102942068  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.19125 0.03973582284
b 0.54936 0.01832467713
c 0.40444 0.01349066627

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 44.6928 6.8498
2 A 52.0972 1.2836
3 A 82.6520 4.5221
4 A 126.8546 5.7320
5 A 177.4766 1.4232
6 A 189.0539 3.7384
7 A 268.2026 4.3785
8 A 283.0442 10.6090
9 A 314.5741 1.5728
10 A 351.8200 2.6806
11 A 406.7056 9.1675
12 A 431.3609 6.0016
13 A 444.3029 6.4984
14 A 480.3384 5.7569
15 A 532.0708 6.8647
16 A 545.5467 20.8222
17 A 583.7198 1.5777
18 A 638.0277 22.1273
19 A 690.3211 19.8837
20 A 721.8359 3.9953
21 A 727.8435 13.7811
22 A 782.0925 8.2759
23 A 816.3349 215.2750
24 A 841.2355 7.6691
25 A 865.1011 4.6687
26 A 884.2149 9.1836
27 A 910.2574 15.7994
28 A 969.5040 22.0973
29 A 1017.9867 12.0195
30 A 1042.9643 3.2195
31 A 1055.1510 5.6014
32 A 1063.6219 2.4131
33 A 1083.7548 6.7365
34 A 1097.8028 17.8630
35 A 1125.1255 71.1985
36 A 1152.7827 1.6059
37 A 1164.9868 36.8474
38 A 1197.2494 8.9450
39 A 1209.4110 6.2544
40 A 1223.5515 10.4750
41 A 1276.0110 7.3375
42 A 1289.2146 33.1318
43 A 1344.8277 28.0765
44 A 1368.1784 41.7418
45 A 1376.6004 163.0671
46 A 1385.5268 59.6679
47 A 1408.9774 7.5972
48 A 1443.1890 50.6830
49 A 1444.7059 102.3310
50 A 1479.1819 36.3626
51 A 1503.2961 217.8413
52 A 1527.5219 12.7881
53 A 1566.8380 23.5373
54 A 1641.3770 69.4415
55 A 1736.1225 253.2965
56 A 1818.7234 144.4261
57 A 3002.4331 37.5826
58 A 3008.0953 28.4117
59 A 3030.3292 1.9311
60 A 3071.8311 14.7298
61 A 3089.7313 3.8043
62 A 3131.1815 2.5678
63 A 3132.7342 1.0418
64 A 3206.3511 12.3422
65 A 3228.8338 12.8941
66 A 3240.4719 8.2790
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST