WebMO Job Summary

198781: C7H7O3NF(+1) arenium B conformer 2, 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 -650.992584442 Hartree
ZPE 0.137570 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -650.844074 Hartree
Enthalpy -650.843130 Hartree
Free Energy -650.892415 Hartree
Cv 39.669 cal/mol-K
Entropy 103.729 cal/mol-K
Dipole Moment 3.9031 Debye
Server class (199787)
CPU time 12091 sec

Geometry Sequence Energies

Step Energy (au)  
0 -650.978440654  
1 -650.987687945  
2 -650.984059260  
3 -650.990075260  
4 -650.991900316  
5 -650.992267338  
6 -650.992495437  
7 -650.992550734  
8 -650.992571553  
9 -650.992579737  
10 -650.992583791  
11 -650.992584278  
12 -650.992584442  
13 -650.992584442  
14 -650.992584442  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.29537 0.04320889220
b 0.91213 0.03042538182
c 0.61200 0.02041412263

Partial Charges

Atom Symbol Charge
1 C -0.151306  
2 O -0.281214  
3 C 0.352062  
4 C 0.299181  
5 C -0.238006  
6 C -0.066877  
7 C 0.237233  
8 C -0.173013  
9 F -0.292736  
10 H 0.180406  
11 H 0.155387  
12 H 0.179527  
13 N 0.267927  
14 O -0.099211  
15 O -0.173429  
16 H 0.216847  
17 H 0.199438  
18 H 0.174759  
19 H 0.213023  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 52.1091 1.0045
2 A 59.7930 4.9025
3 A 114.8653 0.6955
4 A 138.4015 6.4395
5 A 170.4610 3.8503
6 A 205.0459 1.4044
7 A 217.1829 4.5022
8 A 270.2572 2.9108
9 A 334.7817 2.5629
10 A 360.3988 4.5369
11 A 370.8125 0.5863
12 A 464.7943 7.8697
13 A 476.1112 9.0784
14 A 546.6156 18.2730
15 A 570.9043 0.4888
16 A 599.7602 6.0539
17 A 697.3588 26.5267
18 A 723.4120 25.2516
19 A 763.3848 5.7550
20 A 814.2600 90.9368
21 A 850.3323 56.4352
22 A 873.7187 14.7005
23 A 965.5935 62.6506
24 A 983.1177 5.7465
25 A 1014.7050 7.9857
26 A 1032.7422 29.0229
27 A 1065.8938 13.8234
28 A 1148.6452 14.1972
29 A 1156.8746 63.7165
30 A 1178.0933 34.3899
31 A 1201.2159 11.1567
32 A 1203.5718 72.3689
33 A 1298.0123 55.5905
34 A 1314.4556 34.0840
35 A 1344.4036 109.0247
36 A 1419.9665 266.1740
37 A 1435.1810 32.6631
38 A 1460.6370 142.9942
39 A 1473.6247 66.3034
40 A 1498.0530 32.5603
41 A 1531.4876 246.4872
42 A 1604.7668 100.1881
43 A 1658.1926 343.2557
44 A 1671.0855 47.2364
45 A 3042.2889 16.9620
46 A 3062.9398 4.0739
47 A 3158.4560 0.8639
48 A 3185.6821 10.6984
49 A 3190.4474 1.4550
50 A 3199.4018 11.6421
51 A 3212.0325 10.7385
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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