WebMO Job Summary

123263: C4H4O4 maleic acid, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C4H4O4
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -455.718620533 Hartree
ZPE 0.082632 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -455.628255 Hartree
Enthalpy -455.627311 Hartree
Free Energy -455.670553 Hartree
Cv 26.430 cal/mol-K
Entropy 91.012 cal/mol-K
Dipole Moment 0.6487 Debye
Server batch (125566)
CPU time 1697.4 sec

Geometry Sequence Energies

Step Energy  
0 -455.329162318  
1 -455.636118602  
2 -455.690996495  
3 -455.714597822  
4 -455.710972297  
5 -455.715546660  
6 -455.714630731  
7 -455.716592095  
8 -455.717151726  
9 -455.716829082  
10 -455.717288634  
11 -455.715390473  
12 -455.717476555  
13 -455.717625639  
14 -455.718053200  
15 -455.718264349  
16 -455.718016802  
17 -455.718350148  
18 -455.718468642  
19 -455.718508268  
20 -455.718545307  
21 -455.718571390  
22 -455.718607779  
23 -455.718618943  
24 -455.718620360  
25 -455.718620499  
26 -455.718620533  
27 -455.718620533  
28 -455.718620533  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.47812 0.14937400460
b 1.32159 0.04408349726
c 1.17355 0.03914541439

Partial Charges

Atom Symbol Charge
1 C -0.140392  
2 C -0.140428  
3 C 0.554701  
4 O -0.556643  
5 H 0.413557  
6 O -0.453697  
7 H 0.182553  
8 C 0.554764  
9 O -0.556738  
10 H 0.413565  
11 O -0.453744  
12 H 0.182503  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 10.2351 5.7778
2 A 65.0074 1.6255
3 A 171.2359 0.0032
4 A 235.1969 1.5928
5 A 265.5984 3.6997
6 A 467.6379 0.7587
7 A 471.4330 33.2135
8 A 565.6962 70.9773
9 A 576.0741 48.6258
10 A 628.1246 13.9947
11 A 645.3491 127.9078
12 A 774.4014 8.9750
13 A 780.3993 4.3954
14 A 832.1885 6.9314
15 A 833.8073 85.5441
16 A 939.0006 41.3748
17 A 1010.8412 0.0047
18 A 1176.0078 235.7596
19 A 1203.1281 139.1279
20 A 1261.3065 70.6315
21 A 1365.3186 24.1864
22 A 1412.5621 91.1009
23 A 1432.4563 25.2789
24 A 1705.7112 19.9960
25 A 1829.6627 618.3701
26 A 1835.3811 11.2591
27 A 3196.8687 0.5240
28 A 3213.2179 1.5704
29 A 3683.3396 37.4108
30 A 3684.1439 80.6483
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE