WebMO Job Summary

123258: C2H6O ethanol Cs, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C2H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -155.098443999 Hartree
ZPE 0.079559 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -155.014533 Hartree
Enthalpy -155.013589 Hartree
Free Energy -155.044344 Hartree
Cv 13.618 cal/mol-K
Entropy 64.729 cal/mol-K
Dipole Moment 1.6740 Debye
Server class (124042)
CPU time 139.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -155.089347901  
1 -155.097977420  
2 -155.098385718  
3 -155.098442242  
4 -155.098443999  
5 -155.098443999  
6 -155.098443999  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 35.19840 1.17409224484
b 9.32872 0.31117260462
c 8.12424 0.27099547648

Partial Charges

Atom Symbol Charge
1 C -0.334545  
2 C -0.030671  
3 O -0.438142  
4 H 0.261850  
5 H 0.093164  
6 H 0.093164  
7 H 0.111591  
8 H 0.121794  
9 H 0.121794  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 232.7689 63.5201
2 A" 269.6233 64.7690
3 A' 417.2091 11.5791
4 A" 821.5643 0.2414
5 A' 894.9662 13.9086
6 A' 1029.2047 67.9745
7 A' 1095.6044 24.2283
8 A" 1177.5137 3.1772
9 A' 1267.5201 67.2461
10 A" 1298.9932 0.0239
11 A' 1405.6968 1.8964
12 A' 1448.0365 11.6356
13 A" 1483.2763 6.7338
14 A' 1500.7346 3.2032
15 A' 1525.1999 1.4984
16 A' 2980.2883 66.4314
17 A" 3005.3483 46.5683
18 A' 3032.1770 16.4119
19 A' 3096.2645 28.7724
20 A" 3101.7000 31.6768
21 A' 3838.5791 28.4982
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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