WebMO Job Summary

379823: C2H7O(+1) protonated ethanol, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H7O(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -155.344455432 Hartree
ZPE 0.092614 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -155.247162 Hartree
Enthalpy -155.246218 Hartree
Free Energy -155.277698 Hartree
Cv 15.293 cal/mol-K
Entropy 66.255 cal/mol-K
Dipole Moment 3.4533 Debye
Server batch (391008)
CPU time 211.6 sec

Geometry Sequence Energies

Step Energy  
0 -155.332662093  
1 -155.343036144  
2 -155.344156137  
3 -155.344401415  
4 -155.344444526  
5 -155.344454645  
6 -155.344455432  
7 -155.344455432  
8 -155.344455432  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 30.73806 1.02531131720
b 8.40249 0.28027689743
c 7.31066 0.24385736882

Partial Charges

Atom Symbol Charge
1 C -0.496212  
2 C -0.111695  
3 O -0.595920  
4 H 0.511050  
5 H 0.506041  
6 H 0.259794  
7 H 0.245742  
8 H 0.246365  
9 H 0.229771  
10 H 0.205064  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 201.1457 59.4243
2 A 258.3887 3.4024
3 A 367.2381 3.7882
4 A 655.6333 112.2153
5 A 733.1878 226.8957
6 A 828.3093 2.0992
7 A 930.4173 9.0648
8 A 962.7994 29.2424
9 A 1148.6319 21.0300
10 A 1211.8078 9.3562
11 A 1294.2417 4.8430
12 A 1408.4103 11.4997
13 A 1439.7128 35.2898
14 A 1500.4625 16.2652
15 A 1518.4350 5.8635
16 A 1521.9133 5.1723
17 A 1693.1966 135.6338
18 A 3065.5870 4.7610
19 A 3128.6437 2.7129
20 A 3137.8512 2.3797
21 A 3163.5507 1.1309
22 A 3218.3316 0.1009
23 A 3586.6973 174.6546
24 A 3678.1811 263.8207
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS'