WebMO Job Summary

147297: C8H9ONBr(+1) meta #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 -3014.23170445 Hartree
ZPE 0.154935 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3014.066481 Hartree
Enthalpy -3014.065537 Hartree
Free Energy -3014.114782 Hartree
Cv 37.818 cal/mol-K
Entropy 103.646 cal/mol-K
Dipole Moment 1.7432 Debye
Server class (148191)
CPU time 15048.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -3014.22631645  
1 -3014.22294722  
2 -3014.22945124  
3 -3014.22968821  
4 -3014.22994283  
5 -3014.23010399  
6 -3014.23015086  
7 -3014.23023093  
8 -3014.23036132  
9 -3014.23052205  
10 -3014.23039121  
11 -3014.23098220  
12 -3014.23129045  
13 -3014.23161239  
14 -3014.23162322  
15 -3014.23168585  
16 -3014.23169907  
17 -3014.23170244  
18 -3014.23170361  
19 -3014.23170437  
20 -3014.23170445  
21 -3014.23170445  
22 -3014.23170445  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.11606 0.07058416393
b 0.34681 0.01156833639
c 0.30957 0.01032614370

Partial Charges

Atom Symbol Charge
1 C -0.600794  
2 C 0.520473  
3 N -0.358169  
4 C 0.693407  
5 C 0.065452  
6 C -0.095945  
7 C -0.096677  
8 C 0.034007  
9 C -0.519360  
10 H 0.160528  
11 Br 0.113622  
12 H 0.209890  
13 H 0.176604  
14 H 0.153049  
15 H 0.185580  
16 H 0.262477  
17 O -0.415632  
18 H 0.182185  
19 H 0.154786  
20 H 0.174519  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -19.8793 0.5575
2 A 45.4369 11.6548
3 A 66.5255 7.4381
4 A 88.5349 5.1390
5 A 100.4570 4.7766
6 A 164.1876 31.2730
7 A 288.5727 3.7055
8 A 299.5886 0.5128
9 A 330.0186 4.1991
10 A 379.1347 8.3300
11 A 433.5649 1.0332
12 A 502.3744 77.8390
13 A 513.4681 21.4046
14 A 532.8153 8.9356
15 A 608.2802 1.3110
16 A 618.1389 8.4710
17 A 644.4557 6.8537
18 A 672.8863 7.0386
19 A 801.4347 20.6698
20 A 833.6062 5.3726
21 A 900.6301 12.8139
22 A 921.4875 5.6878
23 A 972.0507 14.3804
24 A 981.2863 17.1948
25 A 995.0834 0.2835
26 A 1005.9570 40.5346
27 A 1020.8000 13.1906
28 A 1045.8876 17.2111
29 A 1061.9450 7.6053
30 A 1090.7151 14.6890
31 A 1169.1242 2.9088
32 A 1207.0312 1.9435
33 A 1220.7573 140.6965
34 A 1268.4011 24.5825
35 A 1341.8859 103.2631
36 A 1368.4286 50.4432
37 A 1403.1271 14.8509
38 A 1430.5700 60.7988
39 A 1460.7379 15.8895
40 A 1479.1559 15.8337
41 A 1481.9126 57.6427
42 A 1511.4746 200.4570
43 A 1581.3803 84.8673
44 A 1621.6841 35.5504
45 A 1749.4800 199.1351
46 A 3041.0169 3.0409
47 A 3060.9346 32.0065
48 A 3098.9056 1.2555
49 A 3160.1203 0.2112
50 A 3188.8887 5.5521
51 A 3197.1273 4.4875
52 A 3208.8982 7.5416
53 A 3235.6474 8.9941
54 A 3602.6217 53.0163
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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