WebMO Job Summary

262091: C2H5O(-1) ethoxide (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 C2H5O(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -154.589605951 Hartree
ZPE 0.065111 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -154.520684 Hartree
Enthalpy -154.519740 Hartree
Free Energy -154.549441 Hartree
Cv 11.765 cal/mol-K
Entropy 62.511 cal/mol-K
Dipole Moment 6.0630 Debye
Server class (263036)
CPU time 522.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -154.581376146  
1 -154.587524904  
2 -154.589424605  
3 -154.589594805  
4 -154.589605397  
5 -154.589605951  
6 -154.589605951  
7 -154.589605951  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 38.48296 1.28365337329
b 9.54535 0.31839860361
c 8.45204 0.28192970752

Partial Charges

Atom Symbol Charge
1 C -0.274152  
2 C -0.052320  
3 O -0.985630  
4 H 0.021376  
5 H 0.021376  
6 H 0.083693  
7 H 0.092829  
8 H 0.092829  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" 290.1814 2.5831
2 A' 431.8430 18.1941
3 A" 790.3741 0.3616
4 A' 853.8127 26.4281
5 A' 1029.6766 215.5502
6 A' 1125.3388 230.9997
7 A" 1160.5450 1.5282
8 A" 1280.0544 3.8061
9 A' 1362.3013 17.3808
10 A' 1374.9822 75.9014
11 A" 1463.9184 6.1885
12 A' 1469.9130 15.7690
13 A' 1493.9541 7.4682
14 A" 2679.2957 407.3789
15 A' 2716.5814 549.7129
16 A' 2975.8167 89.3365
17 A' 3033.5824 117.9671
18 A" 3048.3621 102.8702
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU