WebMO Job Summary

198774: C7H7O3NF(+1) arenium C, 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 -650.989162631 Hartree
ZPE 0.137249 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -650.841056 Hartree
Enthalpy -650.840112 Hartree
Free Energy -650.889662 Hartree
Cv 39.522 cal/mol-K
Entropy 104.286 cal/mol-K
Dipole Moment 3.3131 Debye
Server class (199776)
CPU time 14555.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -650.922706129  
1 -650.961942073  
2 -650.981740578  
3 -650.986021450  
4 -650.986447885  
5 -650.980203915  
6 -650.986017543  
7 -650.987599779  
8 -650.988359319  
9 -650.988768909  
10 -650.988981227  
11 -650.989125725  
12 -650.989156427  
13 -650.989159887  
14 -650.989160714  
15 -650.989162041  
16 -650.989162518  
17 -650.989162631  
18 -650.989162631  
19 -650.989162631  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.49739 0.04994755405
b 0.66748 0.02226473623
c 0.47632 0.01588832498

Partial Charges

Atom Symbol Charge
1 C -0.161519  
2 O -0.419091  
3 C 0.522091  
4 C -0.052695  
5 C 0.083929  
6 C -0.111252  
7 C 0.078418  
8 C -0.000753  
9 F -0.205456  
10 H 0.172724  
11 H 0.196879  
12 N 0.208034  
13 O -0.137587  
14 O -0.109512  
15 H 0.231788  
16 H 0.182971  
17 H 0.184949  
18 H 0.165936  
19 H 0.170147  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 33.6849 0.2208
2 A 73.2730 7.3393
3 A 99.6853 4.3832
4 A 142.5964 4.5920
5 A 172.4028 1.1036
6 A 219.7936 0.1926
7 A 236.5093 4.1370
8 A 294.6395 4.1648
9 A 321.6716 10.2840
10 A 328.3545 5.0302
11 A 438.3478 0.5419
12 A 460.1215 0.3795
13 A 500.0153 0.9719
14 A 551.8564 1.3259
15 A 580.1308 2.3861
16 A 603.4479 3.2938
17 A 674.9247 28.9365
18 A 775.8930 5.9156
19 A 787.9769 5.8131
20 A 811.4085 102.8311
21 A 836.4253 3.8290
22 A 862.2360 105.0550
23 A 906.6727 59.1689
24 A 933.8863 59.8595
25 A 1004.4625 63.2582
26 A 1013.2195 18.0194
27 A 1094.3307 21.7005
28 A 1126.9449 84.0715
29 A 1154.5236 16.6120
30 A 1166.5787 1.2451
31 A 1203.3603 4.9216
32 A 1271.9267 165.1998
33 A 1291.0119 84.4682
34 A 1330.7625 200.5386
35 A 1351.3906 81.3080
36 A 1378.8144 47.1985
37 A 1461.2823 198.0031
38 A 1474.8300 27.4495
39 A 1490.4135 17.9624
40 A 1496.9256 17.2517
41 A 1505.4262 173.3436
42 A 1583.1206 331.1056
43 A 1633.6114 95.9984
44 A 1672.8186 310.5641
45 A 2927.1194 46.3261
46 A 3038.9450 8.6202
47 A 3117.4288 7.2907
48 A 3178.9052 0.3040
49 A 3199.1227 9.1070
50 A 3210.0167 33.2420
51 A 3222.0149 17.3158
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

QUANTUM MECHANICS IS BOHRING -- M.S. GORDON