WebMO Job Summary

199110: C3H4O4 malonic acid 2 TS (H2O), 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) SCRF=(PCM,Solvent=Water) Geom=Connectivity freq
Method B3LYP
Stoichiometry C3H4O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -417.767415564 Hartree
ZPE 0.073846 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -417.686726 Hartree
Enthalpy -417.685782 Hartree
Free Energy -417.725028 Hartree
Cv 23.662 cal/mol-K
Entropy 82.602 cal/mol-K
Dipole Moment 5.1869 Debye
Server class (200178)
CPU time 4836.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -417.767776521  
1 -417.767115628  
2 -417.767290237  
3 -417.767404574  
4 -417.767415375  
5 -417.767415564  
6 -417.767415564  
7 -417.767415564  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.81124 0.16048569174
b 1.84420 0.06151589044
c 1.50752 0.05028545448

Partial Charges

Atom Symbol Charge
1 O -0.400617  
2 H 0.336474  
3 C 0.532104  
4 O -0.378288  
5 H 0.343806  
6 C -0.435849  
7 C 0.499295  
8 O -0.443117  
9 O -0.388737  
10 H 0.186207  
11 H 0.148721  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A -401.0667 1420.5343
2 A 73.8886 2.2800
3 A 113.5888 12.7228
4 A 183.7049 98.0810
5 A 323.5219 24.9979
6 A 446.8418 162.2565
7 A 504.7020 113.5452
8 A 529.1591 147.2662
9 A 540.6459 495.3239
10 A 595.5728 92.8855
11 A 654.9613 44.4026
12 A 720.2145 20.2462
13 A 833.1897 12.1874
14 A 894.5482 113.3040
15 A 989.1484 17.4031
16 A 1036.2851 41.6732
17 A 1192.8100 463.4604
18 A 1256.3184 185.0514
19 A 1281.2383 256.8355
20 A 1451.4516 41.4545
21 A 1466.9150 284.7632
22 A 1631.7004 628.5727
23 A 2011.9827 1014.6000
24 A 3157.9103 8.9575
25 A 3252.1323 1.2352
26 A 3537.9707 250.6964
27 A 3734.2025 244.8996
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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