WebMO Job Summary

199084: C3H4O4 malonic acid 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C3H4O4
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -417.800890038 Hartree
ZPE 0.077414 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -417.716800 Hartree
Enthalpy -417.715856 Hartree
Free Energy -417.755491 Hartree
Cv 22.798 cal/mol-K
Entropy 83.418 cal/mol-K
Dipole Moment 5.1308 Debye
Server class (200152)
CPU time 1996.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -417.785287552  
1 -417.790523568  
2 -417.794343061  
3 -417.798360529  
4 -417.800318679  
5 -417.800633939  
6 -417.800612435  
7 -417.800730266  
8 -417.800808981  
9 -417.800849368  
10 -417.800865123  
11 -417.800882554  
12 -417.800887147  
13 -417.800889634  
14 -417.800890038  
15 -417.800890038  
16 -417.800890038  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 6.05079 0.20183262916
b 1.76346 0.05882269393
c 1.38391 0.04616226870

Partial Charges

Atom Symbol Charge
1 C -0.097232  
2 C 0.439791  
3 O -0.500513  
4 O -0.378702  
5 H 0.306458  
6 C 0.400573  
7 O -0.407884  
8 H 0.336937  
9 O -0.435343  
10 H 0.165213  
11 H 0.170702  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 33.0595 6.8851
2 A 85.1544 2.2635
3 A 252.7283 13.4461
4 A 385.0407 13.0104
5 A 406.7587 1.3477
6 A 468.0989 3.2424
7 A 599.1460 87.1196
8 A 626.3414 49.5459
9 A 680.9695 38.2546
10 A 702.5190 19.5418
11 A 802.0112 82.5070
12 A 871.3887 19.3934
13 A 926.1952 7.0346
14 A 968.0475 20.6047
15 A 1161.5853 243.5560
16 A 1223.1764 13.9541
17 A 1248.8231 91.3944
18 A 1296.8926 0.4990
19 A 1400.9793 223.5135
20 A 1426.8746 26.6796
21 A 1445.5211 204.0674
22 A 1765.4731 281.2638
23 A 1833.9741 433.1918
24 A 3047.5638 1.9361
25 A 3112.8857 0.4903
26 A 3476.4369 471.6033
27 A 3733.3381 81.9626
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.