WebMO Job Summary

198775: C7H7O3NF(+1) arenium B, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C7H7FNO3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -651.004359661 Hartree
ZPE 0.137791 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -650.855688 Hartree
Enthalpy -650.854743 Hartree
Free Energy -650.904496 Hartree
Cv 39.500 cal/mol-K
Entropy 104.713 cal/mol-K
Dipole Moment 7.0174 Debye
Server class (199777)
CPU time 14989.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -650.924138125  
1 -650.967886178  
2 -650.994427784  
3 -650.999724788  
4 -650.990780325  
5 -651.001940785  
6 -651.003213106  
7 -651.002399354  
8 -651.003719232  
9 -651.003991762  
10 -651.004151504  
11 -651.004261455  
12 -651.004295815  
13 -651.004320535  
14 -651.004351396  
15 -651.004357629  
16 -651.004359080  
17 -651.004359616  
18 -651.004359661  
19 -651.004359661  
20 -651.004359661  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.87929 0.06268636685
b 0.57529 0.01918960883
c 0.45998 0.01534328125

Partial Charges

Atom Symbol Charge
1 C -0.162528  
2 O -0.305063  
3 C 0.531165  
4 C 0.025494  
5 C -0.291902  
6 C 0.317062  
7 C 0.013291  
8 C -0.097679  
9 F -0.287876  
10 H 0.191977  
11 N 0.204658  
12 O -0.133623  
13 O -0.133687  
14 H 0.216340  
15 H 0.189469  
16 H 0.151238  
17 H 0.198538  
18 H 0.187886  
19 H 0.185240  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.4437 0.1676
2 A 58.4485 3.0484
3 A 123.6511 5.0251
4 A 148.9716 0.7312
5 A 166.9614 3.1457
6 A 195.7932 1.9523
7 A 231.2212 3.2915
8 A 294.3074 0.9851
9 A 316.0443 1.4687
10 A 350.5719 14.5212
11 A 433.1028 1.2699
12 A 455.6642 3.7285
13 A 490.7705 0.2216
14 A 565.5122 5.0510
15 A 585.2593 6.0035
16 A 599.1162 4.7127
17 A 674.8827 21.3388
18 A 749.7562 18.4279
19 A 800.4350 27.4110
20 A 814.6496 62.6571
21 A 844.1428 14.8301
22 A 864.6157 103.8732
23 A 925.1333 47.4979
24 A 931.1597 21.9334
25 A 966.7928 101.9257
26 A 1018.6336 8.7382
27 A 1107.5769 17.3137
28 A 1156.8098 0.6120
29 A 1164.6701 77.9922
30 A 1174.2710 24.6346
31 A 1199.1665 3.0223
32 A 1235.6730 209.3726
33 A 1278.3804 4.1218
34 A 1349.1849 117.2868
35 A 1358.7871 233.3432
36 A 1397.5897 13.6459
37 A 1447.4340 167.0267
38 A 1466.2041 8.7437
39 A 1479.9215 2.0089
40 A 1497.1344 19.5919
41 A 1557.8255 325.5881
42 A 1613.7200 260.9125
43 A 1663.8526 276.7753
44 A 1684.3691 141.7599
45 A 2968.8681 37.6127
46 A 3065.6490 1.5999
47 A 3159.2630 0.4400
48 A 3194.4140 0.8723
49 A 3200.7711 12.0224
50 A 3208.4144 29.5111
51 A 3218.2840 8.5394
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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