WebMO Job Summary

442362: C5H8O2 2,4-pentandione, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C5H8O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -345.794722186 Hartree
ZPE 0.122660 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -345.663769 Hartree
Enthalpy -345.662825 Hartree
Free Energy -345.705581 Hartree
Cv 27.923 cal/mol-K
Entropy 89.987 cal/mol-K
Dipole Moment 1.5010 Debye
Server batch (453508)
CPU time 1380.1 sec

Geometry Sequence Energies

Step Energy  
0 -345.789884016  
1 -345.793567011  
2 -345.792520207  
3 -345.794337963  
4 -345.794450323  
5 -345.794387524  
6 -345.794679267  
7 -345.794705377  
8 -345.794718035  
9 -345.794719616  
10 -345.794722108  
11 -345.794722158  
12 -345.794722186  
13 -345.794722186  
14 -345.794722186  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.09968 0.13675060498
b 1.94551 0.06489522828
c 1.53277 0.05112770382

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 48.9754 10.8523
2 A 59.8705 7.2312
3 A 144.3833 0.9767
4 A 171.3103 0.4309
5 A 171.5641 0.1380
6 A 321.0812 0.7754
7 A 410.5703 1.3113
8 A 486.0364 6.5226
9 A 497.8821 0.8423
10 A 546.4627 26.4178
11 A 626.3456 1.3841
12 A 789.4372 0.1903
13 A 801.5117 11.0094
14 A 901.0576 25.5824
15 A 947.4642 1.3319
16 A 1012.2030 0.6778
17 A 1071.9656 8.3644
18 A 1088.4234 0.9131
19 A 1154.5434 2.1574
20 A 1197.4424 195.5138
21 A 1267.2136 94.2004
22 A 1281.5485 28.1863
23 A 1413.1371 5.2641
24 A 1413.4660 80.9289
25 A 1489.1731 5.7000
26 A 1495.6227 24.8981
27 A 1501.0026 0.9878
28 A 1501.0585 13.0323
29 A 1503.7639 8.6035
30 A 1800.2716 298.2621
31 A 1826.5790 19.3436
32 A 3049.5319 3.3688
33 A 3049.6861 0.5229
34 A 3088.8069 3.0106
35 A 3109.6268 1.0762
36 A 3109.9162 6.6865
37 A 3153.4080 7.2878
38 A 3169.4577 9.0677
39 A 3169.5388 7.9475
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG