WebMO Job Summary

567315: 9. Isopentyl Acetate (C7H14O2), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C7H14O2
Symmetry C1
Basis 6-311+G(2d,p)
RHF Energy -423.102370683 Hartree
MP2 Energy -424.6190899642 Hartree
ZPE 0.205039 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -424.402707 Hartree
Enthalpy -424.401763 Hartree
Free Energy -424.452399 Hartree
Cv 39.227 cal/mol-K
Entropy 106.572 cal/mol-K
Dipole Moment 2.1972 Debye
Server chem344 (2213353)
CPU time 187481.2 sec

Geometry Sequence Energies

Step Energy  
0 -423.101934220  
1 -423.102367988  
2 -423.102491931  
3 -423.102360723  
4 -423.102357685  
5 -423.102357834  
6 -423.102362221  
7 -423.102368304  
8 -423.102371320  
9 -423.102373942  
10 -423.102375186  
11 -423.102374253  
12 -423.102370683  
13 -423.102370683  
14 -423.102370683  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.29737 0.14334483358
b 0.61204 0.02041545688
c 0.55817 0.01861854710

Partial Charges

Atom Symbol Charge
1 C -0.646632  
2 C 0.470746  
3 C -0.249898  
4 C -0.003954  
5 O -0.538650  
6 C 0.915188  
7 C -0.616683  
8 H 0.146076  
9 H 0.156933  
10 H 0.146507  
11 O -0.564387  
12 H 0.135649  
13 H 0.132092  
14 H 0.116848  
15 H 0.119844  
16 C -0.525987  
17 H 0.120879  
18 H 0.127072  
19 H 0.123779  
20 H 0.072386  
21 H 0.119790  
22 H 0.124501  
23 H 0.117901  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 36.1151 1.4392
2 A 49.2823 0.1987
3 A 58.0903 0.1186
4 A 97.2759 1.2300
5 A 126.6241 0.3032
6 A 188.7526 5.0555
7 A 231.1216 1.4178
8 A 248.6117 2.5033
9 A 255.0251 1.4984
10 A 278.5737 0.9902
11 A 393.6951 1.0730
12 A 401.4641 3.3756
13 A 457.0885 3.5685
14 A 488.9217 2.8202
15 A 610.6932 3.9247
16 A 651.9102 4.9888
17 A 797.0472 0.5629
18 A 835.4972 3.4224
19 A 916.7314 15.5781
20 A 937.3944 1.0077
21 A 967.6410 4.4310
22 A 978.3754 0.4161
23 A 991.7514 3.1205
24 A 1008.1838 1.1398
25 A 1069.0857 101.5478
26 A 1079.2927 4.0479
27 A 1102.2075 30.9349
28 A 1170.1713 2.2824
29 A 1198.7141 2.2164
30 A 1207.4664 4.0027
31 A 1264.4347 81.5794
32 A 1275.2468 383.4750
33 A 1308.9014 7.9556
34 A 1326.9696 0.2112
35 A 1374.2817 1.3961
36 A 1384.6858 2.0962
37 A 1417.5879 50.2374
38 A 1420.1635 8.4734
39 A 1436.3974 5.6039
40 A 1441.8917 10.7991
41 A 1500.5958 15.7690
42 A 1507.5853 0.3976
43 A 1508.4945 8.8388
44 A 1516.6225 1.0900
45 A 1521.9984 3.9511
46 A 1530.0425 5.2053
47 A 1539.3016 5.6986
48 A 1539.8124 15.1306
49 A 1769.4787 233.2657
50 A 3043.0933 6.2032
51 A 3052.7880 20.8514
52 A 3054.0090 16.6377
53 A 3058.2335 24.4755
54 A 3083.4491 17.8714
55 A 3091.1493 2.8183
56 A 3108.2395 8.1350
57 A 3133.1032 5.0065
58 A 3137.1860 44.1290
59 A 3143.8028 14.4346
60 A 3145.4947 44.1369
61 A 3153.7381 18.6708
62 A 3172.5717 2.2388
63 A 3207.3501 3.8044
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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