WebMO Job Summary

262092: C2H6O ethanol (EtOH), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)
Method B3LYP
Stoichiometry C2H6O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -155.103528596 Hartree
ZPE 0.079405 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -155.019770 Hartree
Enthalpy -155.018825 Hartree
Free Energy -155.049581 Hartree
Cv 13.665 cal/mol-K
Entropy 64.731 cal/mol-K
Dipole Moment 2.1146 Debye
Server class (263037)
CPU time 498 sec

Geometry Sequence Energies

Step Energy (au)  
0 -155.095056065  
1 -155.103142565  
2 -155.103477989  
3 -155.103526745  
4 -155.103528596  
5 -155.103528596  
6 -155.103528596  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 35.29231 1.17722474526
b 9.25849 0.30882998398
c 8.07644 0.26940104010

Partial Charges

Atom Symbol Charge
1 C -0.351685  
2 C -0.019852  
3 O -0.504703  
4 H 0.295092  
5 H 0.107721  
6 H 0.107721  
7 H 0.125036  
8 H 0.120335  
9 H 0.120335  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 235.1340 92.5581
2 A" 271.9772 89.3749
3 A' 414.8724 16.5868
4 A" 817.9872 0.5886
5 A' 887.0127 25.6460
6 A' 1025.2729 103.5190
7 A' 1081.4966 31.6972
8 A" 1174.4285 5.0802
9 A' 1260.9681 88.1060
10 A" 1297.6248 0.0432
11 A' 1400.7858 3.8700
12 A' 1444.4594 14.7547
13 A" 1473.8664 9.9261
14 A' 1487.5439 4.3994
15 A' 1519.8567 2.6041
16 A' 2997.1837 82.5681
17 A" 3025.3210 51.2695
18 A' 3028.6662 23.8197
19 A" 3093.3483 59.9113
20 A' 3094.9073 41.2239
21 A' 3822.0897 57.0336
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN