WebMO Job Summary

395879: C5H11Br 1-bromopentane (water), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water)
Method B3LYP
Stoichiometry C5H11Br
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -2771.40204334 Hartree
ZPE 0.150733 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -2771.243066 Hartree
Enthalpy -2771.242121 Hartree
Free Energy -2771.285658 Hartree
Cv 27.678 cal/mol-K
Entropy 91.631 cal/mol-K
Dipole Moment 3.2248 Debye
Server class (397452)
CPU time 2511.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -2771.38969547  
1 -2771.40074626  
2 -2771.40185516  
3 -2771.40203803  
4 -2771.40204276  
5 -2771.40204334  
6 -2771.40204334  
7 -2771.40204334  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 14.38586 0.47986063745
b 0.54219 0.01808551168
c 0.53109 0.01771525553

Partial Charges

Atom Symbol Charge
1 C -0.545410  
2 C -0.074946  
3 C -0.127705  
4 C -0.115858  
5 C -0.370268  
6 Br -0.145651  
7 H 0.168473  
8 H 0.168473  
9 H 0.124290  
10 H 0.124290  
11 H 0.113808  
12 H 0.113808  
13 H 0.105565  
14 H 0.105565  
15 H 0.118835  
16 H 0.118366  
17 H 0.118366  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 61.3865 1.4688
2 A" 99.3310 0.5087
3 A' 104.2563 1.5262
4 A" 145.6686 0.3880
5 A' 210.4873 2.8312
6 A" 244.4294 0.0032
7 A' 325.0848 1.3849
8 A' 433.2026 7.9758
9 A' 612.6842 71.5651
10 A" 739.2184 9.8179
11 A" 758.9875 0.4443
12 A" 837.6378 2.4365
13 A' 901.3296 2.1880
14 A" 961.4052 0.0301
15 A' 1008.3186 0.1538
16 A' 1045.2882 11.6773
17 A' 1056.9127 1.4230
18 A" 1073.6815 1.9042
19 A' 1126.5970 4.5986
20 A" 1219.9841 0.0612
21 A' 1229.3466 59.7474
22 A" 1285.7188 0.1142
23 A' 1300.4234 24.7435
24 A" 1326.5732 0.0956
25 A" 1334.0829 0.4406
26 A' 1363.2195 18.4352
27 A' 1394.1655 0.2937
28 A' 1408.0174 2.5138
29 A' 1475.5431 1.1246
30 A' 1475.8404 2.5251
31 A' 1484.6812 1.8186
32 A" 1489.1908 10.5600
33 A' 1496.9801 0.2026
34 A' 1508.1001 18.6249
35 A' 3002.8175 5.5900
36 A' 3010.9003 70.8674
37 A' 3017.4536 67.4960
38 A" 3023.2891 0.2820
39 A' 3033.2039 45.0313
40 A" 3043.5614 33.5688
41 A" 3071.7770 11.2172
42 A" 3075.9500 155.1901
43 A' 3080.7022 65.7409
44 A' 3100.9771 19.5457
45 A" 3165.7312 7.8130
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA