WebMO Job Summary

324304: Isopropyl acetate, 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 -347.021933043 Hartree
ZPE 0.147081 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -346.866239 Hartree
Enthalpy -346.865294 Hartree
Free Energy -346.907975 Hartree
Cv 29.812 cal/mol-K
Entropy 89.829 cal/mol-K
Dipole Moment 1.7611 Debye
Server batch (332058)
CPU time 1214.5 sec

Geometry Sequence Energies

Step Energy  
0 -346.966273936  
1 -346.993914969  
2 -347.013199747  
3 -347.014766502  
4 -347.013136572  
5 -347.014813311  
6 -347.014939483  
7 -347.015025296  
8 -347.015068440  
9 -347.015102363  
10 -347.013266210  
11 -347.015120990  
12 -347.015498358  
13 -347.015568690  
14 -347.015198496  
15 -347.017076493  
16 -347.017793030  
17 -347.020268617  
18 -347.021548999  
19 -347.020774762  
20 -347.021810353  
21 -347.021543060  
22 -347.021880745  
23 -347.021171802  
24 -347.021905902  
25 -347.021930390  
26 -347.021932674  
27 -347.021932918  
28 -347.021932977  
29 -347.021933001  
30 -347.021933038  
31 -347.021933043  
32 -347.021933043  
33 -347.021933043  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.50647 0.15031965881
b 1.73742 0.05795409303
c 1.72082 0.05740037663

Partial Charges

Atom Symbol Charge
1 C -0.519753  
2 C 0.606839  
3 O -0.469364  
4 C 0.144600  
5 C -0.466974  
6 H 0.151076  
7 H 0.144941  
8 H 0.186604  
9 C -0.466974  
10 H 0.151076  
11 H 0.186605  
12 H 0.144941  
13 H 0.142393  
14 O -0.473743  
15 H 0.179822  
16 H 0.178954  
17 H 0.178957  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 63.3385 2.4505
2 A 98.4560 1.6599
3 A 121.2816 0.3046
4 A 211.2779 7.8461
5 A 228.4581 0.0804
6 A 243.1303 0.0246
7 A 311.5370 1.3937
8 A 408.0063 1.9736
9 A 413.4936 4.8419
10 A 478.1835 5.8005
11 A 607.1881 8.3254
12 A 667.0769 2.8003
13 A 785.9641 10.7849
14 A 894.1525 6.0759
15 A 945.3922 1.4737
16 A 955.2029 8.0026
17 A 955.7601 0.2962
18 A 1048.1163 53.3866
19 A 1074.4589 7.2237
20 A 1169.8679 9.8186
21 A 1179.8853 108.9435
22 A 1216.6273 3.5928
23 A 1275.5983 353.2197
24 A 1391.1726 3.5690
25 A 1416.0951 13.1043
26 A 1426.2617 18.3939
27 A 1430.0322 48.1759
28 A 1440.9788 19.3830
29 A 1500.8469 13.8212
30 A 1505.7888 7.9552
31 A 1509.3401 0.0601
32 A 1521.5257 14.0716
33 A 1529.2277 0.0218
34 A 1548.2351 7.1098
35 A 1821.5416 200.2097
36 A 3059.0457 22.7287
37 A 3062.7078 10.5240
38 A 3070.9724 3.0473
39 A 3079.4823 31.1431
40 A 3121.3097 15.2271
41 A 3124.0521 38.4812
42 A 3133.2580 7.4076
43 A 3165.3806 1.4769
44 A 3169.7196 20.5549
45 A 3181.8142 8.7214
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980)