WebMO Job Summary

198770: C7H7O3NF(+1) arenium A, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -650.978376873 Hartree
ZPE 0.136980 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -650.830296 Hartree
Enthalpy -650.829351 Hartree
Free Energy -650.879291 Hartree
Cv 39.941 cal/mol-K
Entropy 105.107 cal/mol-K
Dipole Moment 6.5960 Debye
Server class (199772)
CPU time 13972.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -650.899906839  
1 -650.947809632  
2 -650.962791470  
3 -650.972744894  
4 -650.943927534  
5 -650.977075251  
6 -650.976140470  
7 -650.977887903  
8 -650.978307631  
9 -650.978347033  
10 -650.978363170  
11 -650.978366991  
12 -650.978371070  
13 -650.978374347  
14 -650.978376427  
15 -650.978376799  
16 -650.978376873  
17 -650.978376873  
18 -650.978376873  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.75781 0.05863423022
b 0.67212 0.02241950997
c 0.53505 0.01784734691

Partial Charges

Atom Symbol Charge
1 C -0.166331  
2 O -0.422534  
3 C 0.634231  
4 C 0.196546  
5 C -0.321960  
6 C -0.090347  
7 C 0.449010  
8 C -0.392388  
9 F -0.197032  
10 N 0.267240  
11 O -0.088957  
12 O -0.121734  
13 H 0.230085  
14 H 0.185393  
15 H 0.155795  
16 H 0.169525  
17 H 0.185744  
18 H 0.164106  
19 H 0.163609  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 42.6171 1.2878
2 A 54.4282 4.7709
3 A 104.2148 4.1307
4 A 133.3648 7.3848
5 A 166.4544 0.4679
6 A 207.2924 4.4039
7 A 217.7997 2.7121
8 A 261.5734 28.2544
9 A 323.7598 33.9286
10 A 329.9534 3.6130
11 A 366.1878 7.4945
12 A 441.0561 17.7331
13 A 479.8477 5.9861
14 A 540.9496 9.0160
15 A 584.3648 12.2341
16 A 604.5241 25.4731
17 A 665.1708 77.4003
18 A 722.6496 17.0639
19 A 766.6786 77.4193
20 A 797.6166 229.0432
21 A 839.1925 3.1971
22 A 845.9772 18.5161
23 A 962.9935 9.8551
24 A 980.5757 9.4405
25 A 1015.8301 4.1467
26 A 1045.1131 25.2170
27 A 1094.5484 14.5581
28 A 1105.0294 197.8470
29 A 1165.0188 1.1597
30 A 1193.2145 4.5953
31 A 1199.6245 28.3282
32 A 1230.2206 110.6058
33 A 1287.2935 26.3898
34 A 1316.8074 369.0765
35 A 1344.2185 55.1435
36 A 1425.0537 169.9560
37 A 1437.1048 98.5877
38 A 1459.3174 196.9954
39 A 1477.7377 14.9027
40 A 1490.6618 30.6456
41 A 1499.6945 16.5156
42 A 1598.1746 236.6720
43 A 1635.5460 62.8952
44 A 1701.6495 326.7116
45 A 3029.6774 43.7725
46 A 3036.6891 13.5962
47 A 3115.2257 8.3223
48 A 3176.0820 0.2710
49 A 3194.4653 2.2678
50 A 3202.2060 12.0421
51 A 3212.0195 16.7904
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD