WebMO Job Summary

409587: C10H11Br Wittig prod Z isomer conf 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C10H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2961.93190867 Hartree
ZPE 0.178436 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2961.742251 Hartree
Enthalpy -2961.741307 Hartree
Free Energy -2961.792099 Hartree
Cv 41.336 cal/mol-K
Entropy 106.901 cal/mol-K
Dipole Moment 2.0209 Debye
Server class (411156)
CPU time 24546.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2961.92662463  
1 -2961.92687544  
2 -2961.92747051  
3 -2961.92764097  
4 -2961.92833858  
5 -2961.92881425  
6 -2961.92967172  
7 -2961.93077893  
8 -2961.93130786  
9 -2961.93164974  
10 -2961.93189350  
11 -2961.93190528  
12 -2961.93190781  
13 -2961.93190833  
14 -2961.93190861  
15 -2961.93190867  
16 -2961.93190867  
17 -2961.93190867  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.33894 0.04466223096
b 0.41308 0.01377886564
c 0.35416 0.01181350600

Partial Charges

Atom Symbol Charge
1 C -0.514704  
2 C -0.166021  
3 C 1.349426  
4 C -0.929877  
5 C 0.714823  
6 C -0.434440  
7 C -0.098184  
8 C -0.554463  
9 H 0.089213  
10 H 0.090986  
11 H 0.114116  
12 Br -0.067828  
13 H 0.123585  
14 C 0.024436  
15 C -0.581286  
16 H 0.125531  
17 H 0.131295  
18 H 0.137416  
19 H 0.074484  
20 H 0.114063  
21 H 0.123892  
22 H 0.133534  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 27.5250 0.0288
2 A 92.2142 0.1915
3 A 119.4159 0.8140
4 A 163.0871 0.0884
5 A 174.5726 0.2816
6 A 181.3796 0.5095
7 A 244.4123 0.7558
8 A 255.4891 1.7386
9 A 275.0246 0.1642
10 A 299.6981 1.6997
11 A 342.2412 0.3374
12 A 439.1541 2.6406
13 A 467.2471 1.2047
14 A 525.5389 1.9823
15 A 583.8028 2.3579
16 A 618.9206 0.9871
17 A 674.1770 9.3624
18 A 715.4347 24.2864
19 A 771.8565 30.0955
20 A 800.5401 25.7788
21 A 846.8899 16.7018
22 A 917.8423 4.2409
23 A 919.8811 5.4858
24 A 924.1091 9.3234
25 A 988.8908 0.1894
26 A 1016.4267 4.7874
27 A 1053.3696 10.8186
28 A 1066.3390 4.6235
29 A 1070.3534 0.6348
30 A 1074.6184 11.6725
31 A 1091.3180 18.3463
32 A 1115.8047 1.3429
33 A 1146.3031 3.7469
34 A 1195.3493 0.1412
35 A 1246.7928 8.1560
36 A 1289.7259 0.4689
37 A 1334.6524 1.7650
38 A 1385.9974 14.9529
39 A 1415.6150 1.7804
40 A 1417.6680 2.0171
41 A 1440.4812 12.1623
42 A 1478.5411 9.4995
43 A 1485.9632 3.4569
44 A 1487.0177 1.2622
45 A 1495.6294 5.4123
46 A 1509.1299 24.1497
47 A 1592.8484 47.4369
48 A 1627.2763 22.1816
49 A 1709.5839 0.3660
50 A 3012.7129 29.6068
51 A 3015.1353 29.3957
52 A 3048.5591 18.3152
53 A 3057.4242 13.5809
54 A 3097.1626 21.1285
55 A 3106.0527 1.6577
56 A 3123.0813 45.7394
57 A 3166.3532 4.7474
58 A 3181.8186 11.4493
59 A 3197.4752 0.3555
60 A 3202.2100 2.2063
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN