WebMO Job Summary

385006: C9H11ONBr(+1) 2-methylacetanilide arenium 6-bromo H2O, 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 C9H11BrNO(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3053.66192004 Hartree
ZPE 0.184134 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3053.465534 Hartree
Enthalpy -3053.464590 Hartree
Free Energy -3053.517220 Hartree
Cv 44.986 cal/mol-K
Entropy 110.771 cal/mol-K
Dipole Moment 8.2308 Debye
Server class (386589)
CPU time 18158.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3053.66156303  
1 -3053.66182728  
2 -3053.66184670  
3 -3053.66187890  
4 -3053.66192169  
5 -3053.66191655  
6 -3053.66192185  
7 -3053.66192042  
8 -3053.66192002  
9 -3053.66192177  
10 -3053.66192004  
11 -3053.66192004  
12 -3053.66192004  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.75281 0.02511103865
b 0.66592 0.02221270023
c 0.41799 0.01394264562

Partial Charges

Atom Symbol Charge
1 C 0.421122  
2 C 0.703696  
3 C -0.177824  
4 C -0.310159  
5 C -0.178961  
6 C -0.242719  
7 H 0.163306  
8 H 0.141626  
9 H 0.151250  
10 C -0.616368  
11 H 0.158332  
12 H 0.179130  
13 H 0.181604  
14 N -0.223617  
15 C 0.637521  
16 O -0.432949  
17 C -0.663067  
18 H 0.185473  
19 H 0.181461  
20 H 0.168689  
21 H 0.322051  
22 H 0.219948  
23 Br 0.030455  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 54.0710 4.5816
2 A 73.8362 9.2353
3 A 99.1945 1.0244
4 A 115.1939 1.9744
5 A 145.9148 0.0651
6 A 174.4170 3.7348
7 A 188.9298 9.0136
8 A 194.1481 0.8108
9 A 256.4781 6.7021
10 A 290.3084 0.8833
11 A 340.3307 4.4816
12 A 354.7212 1.9507
13 A 433.3335 0.4587
14 A 458.1163 4.7411
15 A 509.9789 2.8487
16 A 562.0353 8.5212
17 A 569.1784 0.6038
18 A 595.6993 8.7493
19 A 649.8114 144.5454
20 A 713.2962 14.5152
21 A 763.1807 64.1503
22 A 778.6113 92.5157
23 A 793.7297 48.2988
24 A 812.4048 48.5721
25 A 932.6253 55.7884
26 A 976.3709 40.3372
27 A 985.2714 130.1769
28 A 1004.3772 57.4898
29 A 1014.7205 24.3231
30 A 1034.9712 89.6796
31 A 1060.6634 11.7922
32 A 1076.0867 2.0115
33 A 1095.8411 12.0587
34 A 1105.0579 163.0794
35 A 1149.8494 73.3390
36 A 1172.8943 768.3140
37 A 1202.1882 19.1979
38 A 1300.3631 124.9893
39 A 1308.7349 17.4051
40 A 1397.6120 181.1893
41 A 1412.7842 181.7698
42 A 1418.0990 4.2641
43 A 1435.7949 237.0077
44 A 1458.1406 23.2301
45 A 1462.1648 321.4079
46 A 1469.7662 29.6290
47 A 1485.7043 22.7841
48 A 1497.4989 306.3107
49 A 1523.9639 166.4612
50 A 1609.7490 218.0448
51 A 1659.5822 157.8641
52 A 1795.5621 296.4978
53 A 3028.3934 9.2895
54 A 3047.3413 3.6422
55 A 3077.9035 7.4695
56 A 3104.7731 0.8452
57 A 3127.2290 62.3103
58 A 3131.4364 5.9982
59 A 3164.6797 5.2729
60 A 3184.7240 4.2850
61 A 3205.1851 2.2161
62 A 3218.2872 0.5837
63 A 3561.9723 163.8733
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)