WebMO Job Summary

152150: 2-​bromo-​4-​hydroxy-​5-​methoxy-benzaldehyde arenium, 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
Stoichiometry C8H8BrO3(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3109.32925297 Hartree
ZPE 0.147239 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3109.169884 Hartree
Enthalpy -3109.168939 Hartree
Free Energy -3109.221594 Hartree
Cv 43.340 cal/mol-K
Entropy 110.820 cal/mol-K
Dipole Moment 8.8822 Debye
Server batch (154594)
CPU time 23281.3 sec

Geometry Sequence Energies

Step Energy  
0 -3109.32820245  
1 -3109.32913323  
2 -3109.32833261  
3 -3109.32917558  
4 -3109.32924084  
5 -3109.32925231  
6 -3109.32925287  
7 -3109.32925296  
8 -3109.32925297  
9 -3109.32925297  
10 -3109.32925297  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.02323 0.03413127891
b 0.45427 0.01515281615
c 0.35773 0.01193258838

Partial Charges

Atom Symbol Charge
1 C -0.163022  
2 O -0.435156  
3 C 0.284664  
4 C -0.271289  
5 C 0.637688  
6 C -0.403492  
7 C 0.105013  
8 C 0.158327  
9 O -0.408372  
10 H 0.322361  
11 H 0.178789  
12 Br 0.098221  
13 H 0.215365  
14 C 0.128990  
15 O -0.288068  
16 H 0.131594  
17 H 0.141197  
18 H 0.193998  
19 H 0.186964  
20 H 0.186228  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 47.8539 2.3784
2 A 76.5659 4.9995
3 A 96.0658 1.3925
4 A 132.3283 2.5724
5 A 153.3515 0.6086
6 A 163.7898 7.0167
7 A 173.5093 5.2060
8 A 227.6418 1.1825
9 A 242.7207 1.8563
10 A 288.6761 12.3693
11 A 336.2712 16.4416
12 A 370.1405 102.4527
13 A 387.6830 2.3088
14 A 447.4574 4.6778
15 A 461.7821 6.1847
16 A 518.6544 12.5758
17 A 558.7675 18.9382
18 A 617.9832 7.3678
19 A 657.3245 8.8422
20 A 745.2394 31.5645
21 A 758.3999 5.2189
22 A 790.6970 2.8413
23 A 878.6735 3.5573
24 A 892.8552 18.8470
25 A 920.0232 24.3079
26 A 976.2033 85.1072
27 A 1010.9861 2.5246
28 A 1076.5535 2.5841
29 A 1087.7481 29.6302
30 A 1134.2501 157.4983
31 A 1159.1981 0.6994
32 A 1195.8544 24.6953
33 A 1217.4658 63.3618
34 A 1266.7374 254.7193
35 A 1300.6959 26.2540
36 A 1349.4580 39.7835
37 A 1391.4992 52.4906
38 A 1397.0960 236.2775
39 A 1448.9223 140.9440
40 A 1480.8268 9.8958
41 A 1487.8367 61.0327
42 A 1496.8471 19.0866
43 A 1523.5591 232.1096
44 A 1604.7679 256.4791
45 A 1657.4822 132.9482
46 A 1780.9403 123.2523
47 A 2957.4335 39.7171
48 A 3064.7601 3.1843
49 A 3097.0037 31.0311
50 A 3156.8090 0.8217
51 A 3189.5201 0.0972
52 A 3194.5849 1.9265
53 A 3200.8716 11.5488
54 A 3779.8863 159.1172
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)