WebMO Job Summary

385169: C9H10ONBr 4-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 -3053.27953564 Hartree
ZPE 0.171871 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.095384 Hartree
Enthalpy -3053.094439 Hartree
Free Energy -3053.148832 Hartree
Cv 44.228 cal/mol-K
Entropy 114.479 cal/mol-K
Dipole Moment 6.6740 Debye
Server class (386752)
CPU time 30782.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.27622587  
1 -3053.27772929  
2 -3053.27905092  
3 -3053.27897013  
4 -3053.27937291  
5 -3053.27940527  
6 -3053.27942503  
7 -3053.27943251  
8 -3053.27944876  
9 -3053.27948101  
10 -3053.27949453  
11 -3053.27950615  
12 -3053.27951980  
13 -3053.27953237  
14 -3053.27953335  
15 -3053.27953353  
16 -3053.27953374  
17 -3053.27953381  
18 -3053.27953401  
19 -3053.27953425  
20 -3053.27953452  
21 -3053.27953507  
22 -3053.27953532  
23 -3053.27953533  
24 -3053.27953549  
25 -3053.27953564  
26 -3053.27953564  
27 -3053.27953564  
28 -3053.27953564  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.88000 0.06271004990
b 0.27009 0.00900923265
c 0.23697 0.00790446836

Partial Charges

Atom Symbol Charge
1 C -0.577142  
2 C 0.275003  
3 C 0.359627  
4 C -0.127168  
5 C -0.533436  
6 C 0.270752  
7 C -0.322674  
8 H 0.125677  
9 Br -0.074032  
10 H 0.131155  
11 H 0.152661  
12 N -0.324983  
13 C 0.682274  
14 C -0.621910  
15 H 0.155183  
16 H 0.139448  
17 H 0.156434  
18 O -0.573212  
19 H 0.249636  
20 H 0.141681  
21 H 0.158530  
22 H 0.156496  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 20.5858 11.5873
2 A 38.3014 5.9190
3 A 68.0797 0.4825
4 A 122.0167 5.9985
5 A 149.7753 0.1802
6 A 185.0429 1.4487
7 A 192.6196 1.4149
8 A 209.6947 0.6658
9 A 240.0318 2.5899
10 A 295.4583 12.0380
11 A 351.5858 0.0409
12 A 392.5444 15.5697
13 A 451.0218 7.4641
14 A 457.6976 7.2364
15 A 540.0156 1.5020
16 A 549.8531 76.8881
17 A 570.2733 24.0081
18 A 583.4990 3.6034
19 A 634.9379 11.6073
20 A 683.6912 25.2112
21 A 732.2306 0.9268
22 A 815.7690 12.7668
23 A 839.6562 55.8503
24 A 867.9544 41.7292
25 A 896.7829 20.1152
26 A 965.4240 27.4419
27 A 975.0355 1.8934
28 A 1015.4971 6.5440
29 A 1027.6439 30.9826
30 A 1053.5053 12.0459
31 A 1062.6065 4.5496
32 A 1102.7821 19.5886
33 A 1143.0114 20.1471
34 A 1201.0859 20.4962
35 A 1240.1778 33.8845
36 A 1271.9092 192.1226
37 A 1302.2304 14.3146
38 A 1325.1530 278.3031
39 A 1398.9236 52.0942
40 A 1414.8966 8.9133
41 A 1423.0566 114.3579
42 A 1463.8262 12.7357
43 A 1476.1901 139.4378
44 A 1482.1177 24.9017
45 A 1483.0783 12.4689
46 A 1509.5093 151.1528
47 A 1540.8169 709.2165
48 A 1605.7605 88.8881
49 A 1633.5186 52.1247
50 A 1695.1360 403.3175
51 A 3017.2988 32.2229
52 A 3046.9886 7.3641
53 A 3061.2005 18.7753
54 A 3110.9682 5.7611
55 A 3114.9394 18.2215
56 A 3125.3725 21.5334
57 A 3190.2909 3.6922
58 A 3199.1001 1.8157
59 A 3243.6391 8.6080
60 A 3630.8677 79.6969
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

The lyf so short, the craft so long to lerne. -- Chaucer