WebMO Job Summary

385752: C4H8O4 acetic acid dimer C2h, 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 C4H8O4
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -458.365193323 Hartree
ZPE 0.125183 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -458.229944 Hartree
Enthalpy -458.229000 Hartree
Free Energy -458.276580 Hartree
Cv 32.068 cal/mol-K
Entropy 100.141 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (387335)
CPU time 933 sec

Geometry Sequence Energies

Step Energy (au)  
0 -458.365189668  
1 -458.365193323  
2 -458.365193323  
3 -458.365193323  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.65269 0.18855344253
b 0.88222 0.02942769161
c 0.77037 0.02569677720

Partial Charges

Atom Symbol Charge
1 C -0.557031  
2 C 0.713682  
3 O -0.565023  
4 O -0.521168  
5 H 0.486268  
6 H 0.148162  
7 H 0.147555  
8 H 0.147555  
9 C -0.557031  
10 C 0.713682  
11 O -0.565023  
12 O -0.521168  
13 H 0.486268  
14 H 0.148162  
15 H 0.147555  
16 H 0.147555  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 44.2434 4.0861
2 BG 51.2439 0.0000
3 AU 65.6880 1.4166
4 AU 76.3116 0.0083
5 BG 121.9869 0.0000
6 AG 162.4299 0.0000
7 BU 180.2929 34.0850
8 AG 180.4154 0.0000
9 AG 444.0979 0.0000
10 BU 485.1821 59.1509
11 AU 602.7421 0.6678
12 BG 608.5189 0.0000
13 AG 626.8289 0.0000
14 BU 637.4704 38.4703
15 AG 901.8261 0.0000
16 BU 905.9222 7.4759
17 BG 997.1799 0.0000
18 AG 1029.4158 0.0000
19 BU 1033.1495 33.7417
20 AU 1039.0312 188.2202
21 BG 1074.0010 0.0000
22 AU 1075.1352 14.9933
23 AG 1318.7413 0.0000
24 BU 1336.1773 396.9031
25 BU 1399.9125 90.7620
26 AG 1401.8402 0.0000
27 BU 1463.3816 74.6273
28 AG 1464.9159 0.0000
29 BU 1475.4844 84.8550
30 BG 1478.4122 0.0000
31 AU 1478.4288 18.7533
32 AG 1501.7109 0.0000
33 AG 1698.8570 0.0000
34 BU 1751.2437 836.5019
35 AG 3044.8479 0.0000
36 BU 3051.2852 2.3773
37 AG 3052.7900 0.0000
38 BG 3108.6794 0.0000
39 AU 3108.6969 5.8880
40 BU 3154.4274 1598.8693
41 AG 3156.7557 0.0000
42 BU 3159.3462 1851.7090
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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