WebMO Job Summary

385168: C9H10ONBr 6-bromo-2-methylacetanilide H2O MINIMUM, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C9H10BrNO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.2752971 Hartree
ZPE 0.171516 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.091470 Hartree
Enthalpy -3053.090526 Hartree
Free Energy -3053.144029 Hartree
Cv 44.340 cal/mol-K
Entropy 112.607 cal/mol-K
Dipole Moment 4.2421 Debye
Server class (386751)
CPU time 45733.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.06875515  
1 -3053.25667486  
2 -3053.25355891  
3 -3053.25963338  
4 -3053.26019143  
5 -3053.26027134  
6 -3053.26035871  
7 -3053.26056945  
8 -3053.26400198  
9 -3053.12030877  
10 -3053.26370658  
11 -3053.26793708  
12 -3053.26772903  
13 -3053.27101216  
14 -3053.27260234  
15 -3053.27391944  
16 -3053.27420892  
17 -3053.27439558  
18 -3053.27470825  
19 -3053.27491058  
20 -3053.27496798  
21 -3053.27499315  
22 -3053.27501981  
23 -3053.27503582  
24 -3053.27505648  
25 -3053.27510310  
26 -3053.27513489  
27 -3053.27520198  
28 -3053.27525323  
29 -3053.27528246  
30 -3053.27529177  
31 -3053.27529616  
32 -3053.27529668  
33 -3053.27529697  
34 -3053.27529710  
35 -3053.27529710  
36 -3053.27529710  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.77802 0.02595195373
b 0.63111 0.02105156361
c 0.37253 0.01242626324

Partial Charges

Atom Symbol Charge
1 C -0.475033  
2 C 0.356703  
3 C -0.322282  
4 C 0.616953  
5 C -0.332225  
6 C -0.300641  
7 C -0.136237  
8 H 0.107439  
9 H 0.114370  
10 H 0.135444  
11 Br -0.039285  
12 N -0.259583  
13 C 0.498659  
14 C -0.545023  
15 H 0.159131  
16 H 0.158597  
17 H 0.139012  
18 O -0.571978  
19 H 0.257689  
20 H 0.132349  
21 H 0.162136  
22 H 0.143805  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 46.7967 4.3556
2 A 59.8719 16.5442
3 A 74.7835 1.5577
4 A 83.1431 6.5552
5 A 130.3346 3.5489
6 A 150.1449 10.9994
7 A 193.2810 1.3029
8 A 214.8539 1.9727
9 A 276.7452 4.3479
10 A 307.7129 4.1500
11 A 329.4993 2.2911
12 A 367.4310 5.4776
13 A 467.8286 98.5497
14 A 488.7990 61.9144
15 A 520.0250 15.3549
16 A 525.4034 0.3516
17 A 548.4955 5.7386
18 A 586.4467 17.9332
19 A 634.8393 1.7899
20 A 686.9628 24.8665
21 A 745.3068 10.8509
22 A 785.5452 65.5138
23 A 826.4319 41.5918
24 A 875.4245 19.1671
25 A 914.8865 0.1355
26 A 970.0617 7.7998
27 A 993.5114 1.0437
28 A 1015.4388 12.6185
29 A 1025.3211 19.7823
30 A 1055.8141 13.8885
31 A 1063.8277 7.7176
32 A 1104.5155 16.0232
33 A 1154.3768 25.5961
34 A 1196.7105 14.2061
35 A 1238.7091 13.9297
36 A 1263.3020 102.3739
37 A 1284.2525 59.9813
38 A 1301.8708 115.3795
39 A 1397.8488 45.7133
40 A 1408.7965 2.1337
41 A 1455.5133 19.9555
42 A 1463.9933 29.7180
43 A 1468.8286 72.6653
44 A 1478.2608 67.8697
45 A 1485.7146 94.8775
46 A 1497.8491 43.7644
47 A 1519.8807 337.0901
48 A 1596.8084 38.7206
49 A 1624.9010 10.6667
50 A 1693.1644 428.2964
51 A 3036.2917 30.5077
52 A 3047.6366 5.7982
53 A 3088.3275 11.5565
54 A 3111.5020 7.9236
55 A 3113.1813 23.2916
56 A 3128.0152 19.3142
57 A 3171.4703 7.8954
58 A 3186.1327 17.5899
59 A 3205.0221 3.8657
60 A 3599.1161 73.6997
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951