WebMO Job Summary

262297: C2H2O2 glyoxal C2, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method B3LYP
Stoichiometry C2H2O2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -227.89011173 Hartree
ZPE 0.035826 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -227.850597 Hartree
Enthalpy -227.849652 Hartree
Free Energy -227.879505 Hartree
Cv 10.639 cal/mol-K
Entropy 62.829 cal/mol-K
Dipole Moment 3.0516 Debye
Server class (263242)
CPU time 266 sec

Geometry Sequence Energies

Step Energy (au)  
0 -227.890112338  
1 -227.890089096  
2 -227.890112072  
3 -227.890111809  
4 -227.890111730  
5 -227.890111730  
6 -227.890111730  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 31.93925 1.06537870276
b 5.39442 0.17993848264
c 4.97958 0.16610090972

Partial Charges

Atom Symbol Charge
1 O -0.297038  
2 C 0.195126  
3 C 0.195126  
4 O -0.297038  
5 H 0.101912  
6 H 0.101912  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -158.1496 7.0214
2 A 293.5080 4.5091
3 B 454.2350 35.5407
4 A 778.3576 3.3658
5 B 1001.4862 19.6762
6 A 1068.1614 2.4636
7 B 1382.3438 4.4924
8 A 1400.4088 4.7616
9 B 1799.2755 150.0396
10 A 1803.4832 105.9396
11 B 2861.9020 77.9612
12 A 2882.6839 92.5428
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND.