WebMO Job Summary

199093: C3H4O4 malonic acid 2 TS search, Transition State Optimization - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) Geom=Connectivity freq
Method B3LYP
Stoichiometry C3H4O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -417.755884815 Hartree
ZPE 0.074373 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -417.675191 Hartree
Enthalpy -417.674247 Hartree
Free Energy -417.712232 Hartree
Cv 22.260 cal/mol-K
Entropy 79.947 cal/mol-K
Dipole Moment 4.3272 Debye
Server class (200161)
CPU time 7884.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -417.719995143  
1 -417.740596295  
2 -417.754228100  
3 -417.751813727  
4 -417.751212970  
5 -417.750689087  
6 -417.755408304  
7 -417.755443821  
8 -417.755840497  
9 -417.755884594  
10 -417.755884815  
11 -417.755884815  
12 -417.755884815  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.13221 0.17119209850
b 1.87096 0.06240850796
c 1.51659 0.05058799711

Partial Charges

Atom Symbol Charge
1 O -0.439850  
2 H 0.368038  
3 C 0.513433  
4 O -0.354962  
5 H 0.310935  
6 C -0.378302  
7 C 0.459794  
8 O -0.454666  
9 O -0.341782  
10 H 0.173649  
11 H 0.143713  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -388.7497 463.3475
2 A 94.5436 0.8861
3 A 136.9005 0.7043
4 A 285.9480 59.7813
5 A 363.8986 25.0792
6 A 457.5211 61.8780
7 A 550.3695 56.1413
8 A 566.1977 21.0788
9 A 598.6002 213.2595
10 A 673.5648 63.2971
11 A 732.9524 119.7623
12 A 861.1051 13.1315
13 A 912.1832 194.6141
14 A 931.0097 32.8297
15 A 1001.6086 11.3908
16 A 1055.0268 31.2503
17 A 1185.4157 216.7940
18 A 1258.9343 56.5336
19 A 1372.6402 117.4577
20 A 1464.1502 40.0190
21 A 1492.1921 321.4743
22 A 1654.0916 429.2378
23 A 2004.6007 546.1141
24 A 2868.9643 423.1069
25 A 3142.9302 5.9903
26 A 3237.3560 0.9202
27 A 3743.2340 132.3076
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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