WebMO Job Summary

391127: C3H8O2 water acetone dimer, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ
Method B3LYP
Stoichiometry C3H8O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -269.704782873 Hartree
ZPE 0.107563 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -269.588479 Hartree
Enthalpy -269.587535 Hartree
Free Energy -269.631006 Hartree
Cv 27.000 cal/mol-K
Entropy 91.493 cal/mol-K
Dipole Moment 3.0869 Debye
Server class (392705)
CPU time 4822.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -269.612427867  
1 -269.644495809  
2 -269.674728101  
3 -269.687558194  
4 -269.698269320  
5 -269.701643088  
6 -269.703474972  
7 -269.703957017  
8 -269.704066282  
9 -269.704142266  
10 -269.704215736  
11 -269.704315263  
12 -269.704412224  
13 -269.704484818  
14 -269.704544339  
15 -269.704580230  
16 -269.704623297  
17 -269.704645050  
18 -269.704663867  
19 -269.704693306  
20 -269.704701589  
21 -269.704715474  
22 -269.704731328  
23 -269.704745169  
24 -269.704759113  
25 -269.704767545  
26 -269.704770438  
27 -269.704774928  
28 -269.704777340  
29 -269.704778481  
30 -269.704779617  
31 -269.704781530  
32 -269.704782083  
33 -269.704782155  
34 -269.704782314  
35 -269.704782452  
36 -269.704782606  
37 -269.704782705  
38 -269.704782777  
39 -269.704782833  
40 -269.704782863  
41 -269.704782873  
42 -269.704782873  
43 -269.704782873  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 9.21855 0.30749772898
b 2.23378 0.07451088046
c 1.83950 0.06135911531

Partial Charges

Atom Symbol Charge
1 C -0.484138  
2 C 0.487348  
3 C -0.403607  
4 H 0.184813  
5 H 0.124503  
6 H 0.141762  
7 O -0.456793  
8 H 0.146012  
9 H 0.132520  
10 H 0.142823  
11 O -0.607062  
12 H 0.268313  
13 H 0.323507  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 42.1081 0.2361
2 A 76.6579 6.0840
3 A 92.9650 133.6876
4 A 95.6473 15.9196
5 A 124.9187 1.6612
6 A 173.7952 9.0799
7 A 391.1188 78.5758
8 A 399.9184 85.7712
9 A 493.2721 0.4756
10 A 553.5516 16.0101
11 A 602.3954 105.9046
12 A 793.4922 1.0433
13 A 892.6271 0.4367
14 A 907.4528 6.9892
15 A 1093.0921 0.1670
16 A 1123.5038 4.1690
17 A 1252.1033 66.2324
18 A 1391.5038 38.7328
19 A 1398.5716 43.5733
20 A 1461.9067 5.0255
21 A 1464.0167 15.0379
22 A 1474.6926 13.1383
23 A 1491.3352 19.6738
24 A 1647.5853 90.1956
25 A 1760.2375 225.6855
26 A 3025.9990 1.1866
27 A 3032.7506 7.2348
28 A 3079.5201 2.8310
29 A 3086.5073 11.4829
30 A 3140.9583 7.8457
31 A 3144.3639 0.0542
32 A 3620.8527 520.8558
33 A 3885.3779 80.5731
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)