WebMO Job Summary

147296: C8H9ONBr(+1) ortho #2 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 -3014.25366444 Hartree
ZPE 0.155817 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3014.086839 Hartree
Enthalpy -3014.085895 Hartree
Free Energy -3014.137125 Hartree
Cv 39.438 cal/mol-K
Entropy 107.823 cal/mol-K
Dipole Moment 2.8494 Debye
Server class (148190)
CPU time 9590.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3014.25001928  
1 -3014.25061969  
2 -3014.25248987  
3 -3014.25248587  
4 -3014.25337613  
5 -3014.25352035  
6 -3014.25362502  
7 -3014.25365770  
8 -3014.25366359  
9 -3014.25366436  
10 -3014.25366444  
11 -3014.25366444  
12 -3014.25366444  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.03060 0.03437711565
b 0.59953 0.01999816820
c 0.40145 0.01339093060

Partial Charges

Atom Symbol Charge
1 C -0.681629  
2 C 0.715356  
3 N -0.287859  
4 C 0.644017  
5 C -0.026270  
6 C -0.122271  
7 C -0.084815  
8 C -0.079020  
9 C -0.481041  
10 Br 0.089196  
11 H 0.200637  
12 H 0.164275  
13 H 0.145207  
14 H 0.158255  
15 H 0.186070  
16 H 0.278615  
17 O -0.354532  
18 H 0.173547  
19 H 0.189021  
20 H 0.173241  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.8922 7.5093
2 A 61.6906 4.7369
3 A 73.2810 2.1564
4 A 98.1854 0.5081
5 A 139.2326 3.2472
6 A 186.3479 4.2638
7 A 204.8325 1.2828
8 A 301.9576 0.7489
9 A 336.6241 3.2052
10 A 353.5585 1.5962
11 A 445.9132 6.5745
12 A 519.3183 4.9174
13 A 532.7119 1.4128
14 A 582.2664 0.2904
15 A 608.6289 8.2039
16 A 652.4412 102.0651
17 A 684.0951 65.8036
18 A 746.4836 2.3183
19 A 783.7616 40.2172
20 A 816.7632 54.1224
21 A 857.1106 55.3638
22 A 906.7224 4.8549
23 A 961.0461 34.2932
24 A 990.5402 47.1457
25 A 1009.8921 14.9137
26 A 1016.8837 20.6958
27 A 1049.2642 3.8248
28 A 1059.1535 2.1905
29 A 1060.3280 4.8966
30 A 1085.9833 2.2463
31 A 1154.3542 452.3494
32 A 1202.9386 10.0868
33 A 1212.2661 3.3131
34 A 1282.4594 46.1944
35 A 1348.7025 144.4276
36 A 1384.4976 5.5131
37 A 1404.6940 49.8476
38 A 1448.9837 54.3807
39 A 1462.2167 22.3116
40 A 1475.2477 14.4060
41 A 1500.4971 621.4541
42 A 1546.7050 196.8027
43 A 1566.8849 79.7506
44 A 1664.8868 74.7767
45 A 1842.1205 158.3868
46 A 3034.5294 10.2916
47 A 3075.7281 13.3846
48 A 3090.7361 0.0625
49 A 3161.7525 0.6417
50 A 3181.9207 1.1884
51 A 3198.0683 3.9517
52 A 3211.2648 4.1814
53 A 3250.8382 24.2359
54 A 3538.5007 62.6618
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE.