WebMO Job Summary

385471: C2H3O2(-1) glycolate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H3O2(1-)
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -228.531192372 Hartree
ZPE 0.044724 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -228.482775 Hartree
Enthalpy -228.481830 Hartree
Free Energy -228.512348 Hartree
Cv 11.257 cal/mol-K
Entropy 64.230 cal/mol-K
Dipole Moment 3.4547 Debye
Server class (387054)
CPU time 380.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -228.523274986  
1 -228.529099887  
2 -228.531064958  
3 -228.531177165  
4 -228.531192372  
5 -228.531192372  
6 -228.531192372  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 43.49812 1.45094110406
b 4.43842 0.14804975514
c 4.13045 0.13777698170

Partial Charges

Atom Symbol Charge
1 C -0.196545  
2 C 0.323034  
3 O -0.449529  
4 H 0.047656  
5 H 0.028414  
6 O -0.781443  
7 H 0.028414  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A" -91.1244 19.1231
2 A' 334.2267 19.6003
3 A' 519.1617 7.0814
4 A" 636.9619 5.2588
5 A' 952.8576 22.5764
6 A" 1105.4237 2.7583
7 A' 1174.8938 264.1951
8 A" 1217.3584 7.7749
9 A' 1316.9690 29.0495
10 A' 1346.8794 46.7967
11 A' 1416.8547 72.9707
12 A' 1719.6927 204.1769
13 A" 2515.3284 340.4720
14 A' 2588.7765 484.2647
15 A' 2786.0606 224.3599
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS