WebMO Job Summary

147295: C8H9ONBr(+1) meta bromination arenium acetanilide, 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 C8H9BrNO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3014.23052567 Hartree
ZPE 0.154750 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3014.064447 Hartree
Enthalpy -3014.063503 Hartree
Free Energy -3014.116627 Hartree
Cv 39.999 cal/mol-K
Entropy 111.810 cal/mol-K
Dipole Moment 6.8367 Debye
Server class (148189)
CPU time 19354.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3014.22919730  
1 -3014.23050977  
2 -3014.23051339  
3 -3014.23051412  
4 -3014.23051623  
5 -3014.23051654  
6 -3014.23051677  
7 -3014.23051713  
8 -3014.23051744  
9 -3014.23051797  
10 -3014.23051838  
11 -3014.23051896  
12 -3014.23051956  
13 -3014.23052042  
14 -3014.23052120  
15 -3014.23052183  
16 -3014.23052235  
17 -3014.23052318  
18 -3014.23052363  
19 -3014.23052302  
20 -3014.23052426  
21 -3014.23052464  
22 -3014.23052500  
23 -3014.23052249  
24 -3014.23052460  
25 -3014.20843375  
26 -3014.23051648  
27 -3014.23052534  
28 -3014.23052550  
29 -3014.23052559  
30 -3014.23052563  
31 -3014.23052566  
32 -3014.23052567  
33 -3014.23052567  
34 -3014.23052567  
35 -3014.23052567  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.43239 0.04777938743
b 0.42105 0.01404471623
c 0.34560 0.01152797513

Partial Charges

Atom Symbol Charge
1 C -0.653329  
2 C 0.692264  
3 N -0.381418  
4 C 0.499452  
5 C -0.286722  
6 C -0.121419  
7 C -0.006427  
8 C -0.316238  
9 C 0.197741  
10 H 0.222545  
11 Br 0.134138  
12 H 0.214036  
13 H 0.177025  
14 H 0.151044  
15 H 0.149629  
16 H 0.253972  
17 O -0.430604  
18 H 0.180934  
19 H 0.155106  
20 H 0.168272  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 23.2637 1.0123
2 A 26.9604 5.1144
3 A 54.7243 6.9007
4 A 81.1025 3.9630
5 A 109.6057 2.4717
6 A 173.9022 7.1390
7 A 258.5075 1.3138
8 A 289.6383 1.1386
9 A 335.3879 3.0895
10 A 356.9330 0.9636
11 A 413.0151 1.1756
12 A 493.9228 21.7931
13 A 514.8508 55.7925
14 A 530.1843 24.8028
15 A 603.2753 5.7824
16 A 611.9578 4.5945
17 A 646.0336 4.3327
18 A 665.6680 2.4985
19 A 800.9330 26.9525
20 A 824.8282 0.3530
21 A 911.1342 16.3730
22 A 933.3462 16.7517
23 A 955.7424 6.0290
24 A 987.4375 13.5866
25 A 999.8467 2.3045
26 A 1011.9072 45.6247
27 A 1030.4529 0.7972
28 A 1035.5758 21.4086
29 A 1061.5105 4.3273
30 A 1090.8133 1.2919
31 A 1163.7491 2.6288
32 A 1206.8531 16.8949
33 A 1222.5607 212.1287
34 A 1260.1898 54.1099
35 A 1328.6540 51.8141
36 A 1371.3324 91.8642
37 A 1404.5766 16.0600
38 A 1421.1728 289.0896
39 A 1463.9200 12.6646
40 A 1474.0305 157.6994
41 A 1481.4974 16.1545
42 A 1534.9446 200.7259
43 A 1588.9453 131.0958
44 A 1620.8499 53.8815
45 A 1782.7055 155.8372
46 A 3038.7166 3.6224
47 A 3068.0950 28.8147
48 A 3096.6791 1.3803
49 A 3158.5387 0.1889
50 A 3160.1966 1.2936
51 A 3200.2606 4.2846
52 A 3211.9775 11.3604
53 A 3233.9183 37.7141
54 A 3600.3774 52.1009
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE WOULD HAVE SCHEDULED IT FOR A LATER HOUR.