WebMO Job Summary

556886: C4H6O3 acetoacetic acid in water C1 isomer 3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C4H6O3
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -381.733366963 Hartree
ZPE 0.100028 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -381.626007 Hartree
Enthalpy -381.625062 Hartree
Free Energy -381.665653 Hartree
Cv 24.964 cal/mol-K
Entropy 85.429 cal/mol-K
Dipole Moment 6.5962 Debye
Server batch (569949)
CPU time 4069.3 sec

Geometry Sequence Energies

Step Energy  
0 -381.720993979  
1 -381.723222461  
2 -381.722547918  
3 -381.723642878  
4 -381.723511027  
5 -381.723930305  
6 -381.726734405  
7 -381.729955070  
8 -381.732326804  
9 -381.731506876  
10 -381.733068231  
11 -381.733250688  
12 -381.733344382  
13 -381.733360710  
14 -381.733365638  
15 -381.733365737  
16 -381.733366134  
17 -381.733366457  
18 -381.733366830  
19 -381.733366960  
20 -381.733366963  
21 -381.733366963  
22 -381.733366963  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.73261 0.19121928678
b 1.72598 0.05757249570
c 1.36313 0.04546912251

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 50.4021 14.1263
2 A 98.0986 3.9564
3 A 128.7059 0.3659
4 A 260.6966 22.2753
5 A 361.9267 10.6418
6 A 403.0010 2.1989
7 A 448.6427 4.5598
8 A 575.6827 25.2722
9 A 578.9417 27.9552
10 A 693.1686 7.6070
11 A 834.0600 88.6442
12 A 853.9316 34.7092
13 A 880.1232 24.3775
14 A 909.1130 6.8474
15 A 999.4147 23.0919
16 A 1061.6147 21.0514
17 A 1199.2755 79.1019
18 A 1231.7284 7.6945
19 A 1278.9130 86.1618
20 A 1369.0684 50.1878
21 A 1414.9756 91.9847
22 A 1439.5902 40.7858
23 A 1470.8325 516.7553
24 A 1478.2380 66.5919
25 A 1488.7694 17.2463
26 A 1757.2120 218.1199
27 A 1835.2416 557.5462
28 A 3042.1020 2.6500
29 A 3058.5596 0.0154
30 A 3119.4992 3.4578
31 A 3132.9325 0.8200
32 A 3174.0620 9.7752
33 A 3278.6102 763.7164
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

Children are likely to live up to what you believe of them. -- Lady Bird Johnson