WebMO Job Summary

556894: C3H6O acetone in water, 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 C3H6O
Symmetry C2V
Basis 6-31G(d)
RB3LYP Energy -193.161508312 Hartree
ZPE 0.083903 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -193.073069 Hartree
Enthalpy -193.072124 Hartree
Free Energy -193.103815 Hartree
Cv 14.747 cal/mol-K
Entropy 66.698 cal/mol-K
Dipole Moment 3.5726 Debye
Server batch (569957)
CPU time 508.2 sec

Geometry Sequence Energies

Step Energy  
0 -193.156271246  
1 -193.161278987  
2 -193.161496451  
3 -193.161507933  
4 -193.161508312  
5 -193.161508312  
6 -193.161508312  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 10.08096 0.33626463011
b 8.48391 0.28299277629
c 4.88511 0.16294972971

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -40.0549 0.0000
2 B1 139.8779 0.3194
3 A1 382.7637 1.8142
4 B1 495.1097 0.6156
5 B2 531.2141 23.1894
6 A1 792.8412 1.4429
7 A2 896.0561 0.0000
8 B2 902.2275 7.9393
9 A1 1096.7444 0.0112
10 B1 1130.6638 9.2526
11 B2 1247.0120 105.3891
12 A1 1407.7516 30.2573
13 B2 1410.6472 79.1306
14 B2 1479.6052 0.9130
15 A2 1481.2909 0.0000
16 A1 1485.6327 44.3551
17 B1 1505.1908 23.4924
18 A1 1791.9617 263.8351
19 B2 3049.2388 2.1143
20 A1 3056.7475 3.7459
21 A2 3107.8122 0.0000
22 B1 3115.4939 20.9712
23 B2 3161.2197 24.1281
24 A1 3162.2049 16.3341
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

In the beginning there was nothing, which exploded.