WebMO Job Summary

609867: 2'-Bromo-2-,6-dimethoxybenzene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H13BrO2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -3263.44878852 Hartree
ZPE 0.237031 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -3263.196023 Hartree
Enthalpy -3263.195079 Hartree
Free Energy -3263.256732 Hartree
Cv 58.884 cal/mol-K
Entropy 129.761 cal/mol-K
Dipole Moment 1.9771 Debye
Server batch (622898)
CPU time 9926 sec

Geometry Sequence Energies

Step Energy  
0 -3263.44878763  
1 -3263.44878818  
2 -3263.44878835  
3 -3263.44878849  
4 -3263.44878852  
5 -3263.44878852  
6 -3263.44878852  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.43086 0.01437194261
b 0.34002 0.01134184636
c 0.27538 0.00918568805

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 17.7510 0.1470
2 A 54.1766 5.2794
3 A 62.5203 0.0319
4 A 68.3288 0.7637
5 A 99.8668 0.4494
6 A 131.9412 2.4687
7 A 139.7704 1.0421
8 A 169.4661 0.3845
9 A 199.4866 0.0163
10 A 245.2234 0.1467
11 A 257.8513 0.1801
12 A 262.7818 0.1369
13 A 288.9193 0.0640
14 A 291.8559 0.7301
15 A 327.2335 3.6870
16 A 361.4912 3.6318
17 A 372.9928 0.8310
18 A 423.1915 1.1144
19 A 459.7669 4.0853
20 A 503.4876 0.1503
21 A 551.1645 3.7101
22 A 570.1042 1.6108
23 A 604.7354 15.5307
24 A 624.2415 1.9935
25 A 632.9159 2.2437
26 A 667.7407 7.9111
27 A 715.6434 7.8809
28 A 736.7757 14.4354
29 A 757.3336 11.5233
30 A 772.9300 29.9347
31 A 784.6196 1.6899
32 A 789.9284 41.0331
33 A 840.8601 0.0353
34 A 888.0227 0.0889
35 A 935.7610 0.5054
36 A 949.7420 0.1179
37 A 958.4560 0.8989
38 A 991.3902 0.0285
39 A 1018.8000 19.2306
40 A 1048.9626 29.2932
41 A 1085.1642 8.0634
42 A 1085.6071 16.7045
43 A 1134.1296 2.0654
44 A 1148.6111 18.0325
45 A 1161.7523 255.2015
46 A 1183.7167 1.0738
47 A 1184.7957 0.6798
48 A 1194.1210 0.3032
49 A 1209.4883 12.4451
50 A 1223.0352 0.3994
51 A 1225.1056 11.7756
52 A 1275.5754 12.8960
53 A 1292.7989 255.6421
54 A 1306.9269 24.8287
55 A 1330.9668 0.7383
56 A 1336.7892 6.1543
57 A 1356.7650 26.3154
58 A 1474.3520 40.0398
59 A 1485.4079 111.5397
60 A 1498.9261 8.5218
61 A 1510.5203 12.2632
62 A 1521.1546 4.5184
63 A 1521.4275 8.1795
64 A 1525.6652 130.4101
65 A 1531.2267 1.1727
66 A 1534.7960 7.9570
67 A 1544.8121 3.2515
68 A 1619.6834 6.0150
69 A 1644.5275 33.3688
70 A 1647.0722 126.4610
71 A 1651.9884 19.7018
72 A 3025.5546 69.2618
73 A 3026.8371 56.3090
74 A 3085.2144 37.7299
75 A 3087.6823 36.9751
76 A 3156.7071 22.3913
77 A 3158.5161 20.9809
78 A 3186.5762 0.9801
79 A 3190.3773 13.6035
80 A 3199.2185 17.9186
81 A 3210.7893 21.5475
82 A 3223.5517 8.7573
83 A 3232.2962 14.1429
84 A 3235.9059 8.7640
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

E PUR SI MUOVE -- GALILEO GALILEI