WebMO Job Summary

324307: Methyl 2-methylpropanoate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H10O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -347.016844411 Hartree
ZPE 0.147612 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.860543 Hartree
Enthalpy -346.859599 Hartree
Free Energy -346.903044 Hartree
Cv 29.542 cal/mol-K
Entropy 91.438 cal/mol-K
Dipole Moment 1.7011 Debye
Server batch (332061)
CPU time 639.6 sec

Geometry Sequence Energies

Step Energy  
0 -346.986146303  
1 -347.013664648  
2 -347.015080167  
3 -347.002268298  
4 -347.016064811  
5 -347.016738713  
6 -347.016607390  
7 -347.016804390  
8 -347.016828177  
9 -347.016842230  
10 -347.016844301  
11 -347.016844411  
12 -347.016844411  
13 -347.016844411  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.68699 0.15634115786
b 1.78084 0.05940242833
c 1.46532 0.04887781400

Partial Charges

Atom Symbol Charge
1 C -0.437047  
2 C -0.160739  
3 C -0.451617  
4 H 0.161985  
5 H 0.152420  
6 H 0.155809  
7 C 0.622038  
8 O -0.456177  
9 C -0.217415  
10 H 0.162561  
11 H 0.168585  
12 H 0.169763  
13 O -0.480371  
14 H 0.153919  
15 H 0.153159  
16 H 0.163732  
17 H 0.139397  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.2458 0.6994
2 A 127.1807 1.2664
3 A 142.9470 1.0391
4 A 205.7997 2.4569
5 A 213.5459 0.0710
6 A 247.5657 1.9642
7 A 298.1852 3.6107
8 A 326.9771 10.9990
9 A 356.1513 8.1819
10 A 476.3115 0.5292
11 A 638.1557 3.1606
12 A 755.5251 6.2388
13 A 838.0451 8.0842
14 A 909.3372 8.2735
15 A 946.9172 1.6649
16 A 982.7096 1.7143
17 A 1027.0271 10.4493
18 A 1127.1004 8.7472
19 A 1142.1169 17.3058
20 A 1185.3275 0.9632
21 A 1196.3631 137.3687
22 A 1218.1714 0.9840
23 A 1235.5348 241.0338
24 A 1347.8635 9.4898
25 A 1392.3381 37.2853
26 A 1427.5049 4.1021
27 A 1447.3922 8.9060
28 A 1492.3661 6.2645
29 A 1513.1118 5.9782
30 A 1518.0456 2.7856
31 A 1519.7377 0.4610
32 A 1525.5699 7.5638
33 A 1530.7494 9.1091
34 A 1543.1157 14.9165
35 A 1822.8663 191.0273
36 A 3051.8710 13.6662
37 A 3055.6379 20.8932
38 A 3060.7413 21.4481
39 A 3073.7215 30.1641
40 A 3120.0954 15.8740
41 A 3127.6037 31.7190
42 A 3136.8476 22.7423
43 A 3138.5950 26.7248
44 A 3147.2901 23.6801
45 A 3179.0124 18.8007
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.