WebMO Job Summary

240739: C6H10 4-methylpenta-1,3-diene, 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 C6H10
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -234.703796416 Hartree
ZPE 0.140668 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -234.555585 Hartree
Enthalpy -234.554641 Hartree
Free Energy -234.594214 Hartree
Cv 26.717 cal/mol-K
Entropy 83.288 cal/mol-K
Dipole Moment 0.9194 Debye
Server class (241642)
CPU time 1386.4 sec

Geometry Sequence Energies

Step Energy (au)  
0 -234.686960382  
1 -234.700415251  
2 -234.703508087  
3 -234.703776693  
4 -234.703795988  
5 -234.703796416  
6 -234.703796416  
7 -234.703796416  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.72796 0.25777699851
b 1.93755 0.06462971127
c 1.57919 0.05267610835

Partial Charges

Atom Symbol Charge
1 C -0.552160  
2 C 0.402160  
3 C -0.639451  
4 H 0.107533  
5 H 0.122465  
6 H 0.122465  
7 C 0.076671  
8 C 0.054926  
9 C -0.353451  
10 H 0.086336  
11 H 0.092558  
12 H 0.064708  
13 H 0.061912  
14 H 0.113043  
15 H 0.120141  
16 H 0.120141  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 114.5241 0.8972
2 A" 135.0525 0.0575
3 A" 177.7372 0.6675
4 A' 208.9670 0.8416
5 A" 241.2008 0.9781
6 A' 360.0375 1.0298
7 A' 439.6901 2.2100
8 A" 451.3922 1.7549
9 A' 528.3690 1.3235
10 A" 675.3283 11.3767
11 A' 820.1512 0.5528
12 A" 891.6436 0.1391
13 A" 925.1194 48.8604
14 A' 958.2515 0.2349
15 A' 971.9332 0.1129
16 A" 1001.1920 1.1127
17 A" 1030.1422 20.1537
18 A' 1087.1762 11.8797
19 A" 1101.5398 0.1127
20 A' 1164.1879 1.0177
21 A' 1241.6479 7.6512
22 A' 1329.2471 0.7961
23 A' 1366.7229 4.0823
24 A' 1412.4139 9.5596
25 A' 1422.3123 1.1536
26 A' 1457.7296 11.0351
27 A" 1470.8317 0.2130
28 A' 1484.6208 6.1343
29 A" 1490.1231 16.6199
30 A' 1496.5146 5.9147
31 A' 1653.5041 5.1204
32 A' 1703.4447 36.1733
33 A' 3002.3554 29.2163
34 A' 3011.1107 57.4179
35 A" 3039.3337 12.0814
36 A" 3044.8130 28.4556
37 A' 3097.9683 17.4759
38 A' 3116.6456 18.0227
39 A' 3121.3438 9.6218
40 A' 3130.6297 10.4665
41 A' 3151.8916 16.6353
42 A' 3217.0943 14.1000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL