WebMO Job Summary

163644: C8H8ONBr meta-bromoacetanilide 2 C1, 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 C8H8BrNO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -3013.94067304 Hartree
ZPE 0.144245 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3013.785719 Hartree
Enthalpy -3013.784775 Hartree
Free Energy -3013.835787 Hartree
Cv 38.455 cal/mol-K
Entropy 107.363 cal/mol-K
Dipole Moment 2.5399 Debye
Server class (164524)
CPU time 12446.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3013.93820075  
1 -3013.94049472  
2 -3013.94050331  
3 -3013.94051296  
4 -3013.94052235  
5 -3013.94054997  
6 -3013.94058107  
7 -3013.94058763  
8 -3013.94060807  
9 -3013.94065230  
10 -3013.94066214  
11 -3013.94066673  
12 -3013.94066865  
13 -3013.94067167  
14 -3013.94067249  
15 -3013.94067294  
16 -3013.94067303  
17 -3013.94067304  
18 -3013.94067304  
19 -3013.94067304  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.09961 0.07003545099
b 0.31906 0.01064269602
c 0.27745 0.00925473582

Partial Charges

Atom Symbol Charge
1 C -0.636915  
2 C 0.672575  
3 N -0.363522  
4 C 0.691804  
5 C 0.135401  
6 C -0.327005  
7 C -0.515148  
8 C 0.624483  
9 C -0.835541  
10 H 0.097705  
11 Br -0.064727  
12 H 0.114374  
13 H 0.094066  
14 H 0.155269  
15 H 0.217294  
16 O -0.475024  
17 H 0.151956  
18 H 0.151952  
19 H 0.111004  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 24.4957 0.0603
2 A 37.0810 9.3733
3 A 86.5662 1.9363
4 A 122.5880 4.0003
5 A 167.6003 0.3436
6 A 208.7844 3.7033
7 A 253.8914 0.2531
8 A 299.3014 3.8096
9 A 351.7354 1.1693
10 A 396.4307 0.9626
11 A 446.0033 3.0244
12 A 520.9026 53.1540
13 A 538.8096 22.4331
14 A 569.1323 2.7186
15 A 626.9023 1.6254
16 A 660.6350 3.9679
17 A 691.0153 18.8147
18 A 711.3733 8.5765
19 A 794.5195 35.3766
20 A 863.9396 17.3786
21 A 867.1785 20.0668
22 A 918.4543 1.7952
23 A 971.1151 8.6588
24 A 993.8527 1.1445
25 A 1011.7802 5.8062
26 A 1017.1993 53.5280
27 A 1051.9273 5.8841
28 A 1092.4604 14.6009
29 A 1122.4241 14.6110
30 A 1194.7601 5.7973
31 A 1233.4493 72.3369
32 A 1253.4161 80.9529
33 A 1324.4608 137.3079
34 A 1340.8989 0.8426
35 A 1401.5211 35.1299
36 A 1428.9107 94.4130
37 A 1471.2953 7.2728
38 A 1489.5096 8.7274
39 A 1512.6233 185.1525
40 A 1550.3382 210.5738
41 A 1617.6454 186.1586
42 A 1631.4133 71.3979
43 A 1747.5509 239.8213
44 A 3042.8990 8.0962
45 A 3114.1855 14.1209
46 A 3114.5479 3.1497
47 A 3175.1147 9.0475
48 A 3176.4291 1.8425
49 A 3206.6316 1.0841
50 A 3247.1280 8.9074
51 A 3623.3587 20.9239
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON