WebMO Job Summary

409785: C10H11Br Wittig prod Z isomer conf 2 THF, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran)
Method B3LYP
Stoichiometry C10H11Br
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -2961.93457127 Hartree
ZPE 0.178247 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2961.745101 Hartree
Enthalpy -2961.744156 Hartree
Free Energy -2961.794879 Hartree
Cv 41.390 cal/mol-K
Entropy 106.754 cal/mol-K
Dipole Moment 2.5255 Debye
Server class (411354)
CPU time 13678.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2961.93455109  
1 -2961.93456747  
2 -2961.93457020  
3 -2961.93457075  
4 -2961.93457101  
5 -2961.93457122  
6 -2961.93457128  
7 -2961.93457127  
8 -2961.93457127  
9 -2961.93457127  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.33629 0.04457383648
b 0.41435 0.01382122828
c 0.35308 0.01177748107

Partial Charges

Atom Symbol Charge
1 C -0.530757  
2 C -0.147330  
3 C 1.297538  
4 C -0.902807  
5 C 0.696370  
6 C -0.444012  
7 C -0.116542  
8 C -0.559680  
9 H 0.107593  
10 H 0.110159  
11 H 0.129403  
12 Br -0.078013  
13 H 0.134801  
14 C 0.003609  
15 C -0.583824  
16 H 0.131321  
17 H 0.137395  
18 H 0.136071  
19 H 0.087049  
20 H 0.121825  
21 H 0.132664  
22 H 0.137166  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.8354 0.0486
2 A 92.4356 0.2909
3 A 119.3173 1.3822
4 A 162.5320 0.1381
5 A 175.3519 0.3396
6 A 182.4528 0.9977
7 A 245.7125 1.0066
8 A 255.7947 3.2055
9 A 274.1438 0.3265
10 A 298.0662 3.1937
11 A 342.9583 0.7456
12 A 438.4141 3.9505
13 A 466.9166 2.0395
14 A 523.9043 2.5959
15 A 582.2098 3.6538
16 A 618.5426 1.2834
17 A 671.0303 16.5727
18 A 714.7798 39.1227
19 A 767.0146 51.5088
20 A 800.3064 40.1028
21 A 846.1632 27.2604
22 A 917.0708 10.9448
23 A 919.9971 17.3969
24 A 925.1994 6.8581
25 A 996.0047 0.4298
26 A 1013.9848 10.3536
27 A 1050.8116 20.5749
28 A 1064.3262 9.0193
29 A 1068.9463 2.0569
30 A 1072.0265 15.6759
31 A 1087.9521 29.5954
32 A 1114.3334 1.7292
33 A 1143.7879 5.4072
34 A 1192.3136 0.3244
35 A 1244.9704 13.4069
36 A 1288.4814 1.1847
37 A 1333.9285 2.6085
38 A 1384.4433 22.2414
39 A 1410.6719 2.1557
40 A 1411.9522 0.9023
41 A 1438.8223 18.4411
42 A 1471.6327 12.5455
43 A 1476.9489 6.3164
44 A 1478.7561 2.2521
45 A 1488.2399 9.1182
46 A 1506.9659 36.1450
47 A 1587.7783 74.0727
48 A 1624.9165 34.3440
49 A 1705.1145 0.8459
50 A 3012.3351 49.1269
51 A 3014.4264 37.0079
52 A 3048.6540 28.2931
53 A 3057.2091 21.8566
54 A 3097.5644 33.3603
55 A 3104.7190 0.5649
56 A 3122.3262 68.6544
57 A 3170.3023 5.8558
58 A 3184.3502 16.5217
59 A 3198.2446 0.7197
60 A 3202.9857 3.4960
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER