WebMO Job Summary

262291: C2H2O2 glyoxal C2h, 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 C2H2O2
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -227.899575172 Hartree
ZPE 0.036778 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -227.858560 Hartree
Enthalpy -227.857616 Hartree
Free Energy -227.888512 Hartree
Cv 12.170 cal/mol-K
Entropy 65.026 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (263236)
CPU time 246 sec

Geometry Sequence Energies

Step Energy (au)  
0 -227.884900783  
1 -227.898541115  
2 -227.899510778  
3 -227.899573583  
4 -227.899575172  
5 -227.899575172  
6 -227.899575172  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 55.94553 1.86614200948
b 4.79207 0.15984624937
c 4.41398 0.14723452449

Partial Charges

Atom Symbol Charge
1 C 0.191772  
2 C 0.191772  
3 O -0.310823  
4 H 0.119051  
5 O -0.310823  
6 H 0.119051  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU 123.7086 35.1343
2 BU 340.2327 52.2486
3 AG 549.8793 0.0000
4 AU 811.4543 2.0309
5 AG 1063.6089 0.0000
6 BG 1076.3241 0.0000
7 BU 1336.5486 7.4059
8 AG 1376.2725 0.0000
9 BU 1793.5310 214.0978
10 AG 1794.5391 0.0000
11 BU 2936.9236 124.4121
12 AG 2940.7395 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962)