WebMO Job Summary

556667: C9H9O2(+1) C3-protonated atropic acid B3LYP/6-311+G(2d,p), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C9H9O2(1+)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -498.778906181 Hartree
ZPE 0.158484 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -498.610059 Hartree
Enthalpy -498.609115 Hartree
Free Energy -498.657824 Hartree
Cv 37.919 cal/mol-K
Entropy 102.517 cal/mol-K
Dipole Moment 3.4906 Debye
Server batch (569730)
CPU time 27974.3 sec

Geometry Sequence Energies

Step Energy  
0 -498.778207428  
1 -498.778723288  
2 -498.778831211  
3 -498.778838135  
4 -498.778895806  
5 -498.778904235  
6 -498.778904769  
7 -498.778904830  
8 -498.778905315  
9 -498.778905544  
10 -498.778905784  
11 -498.778905973  
12 -498.778906179  
13 -498.778906181  
14 -498.778906181  
15 -498.778906181  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.18847 0.07299950154
b 0.76233 0.02542859167
c 0.62653 0.02089879126

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.5151 3.4358
2 A 53.2007 0.9561
3 A 106.5185 4.7512
4 A 125.2783 1.4168
5 A 146.4244 1.2056
6 A 236.1393 13.0388
7 A 287.9204 1.2962
8 A 342.8032 16.0502
9 A 380.9980 0.0575
10 A 420.8294 2.3133
11 A 448.5816 0.1321
12 A 575.8323 113.4174
13 A 598.6579 153.7582
14 A 616.5462 7.1464
15 A 620.5205 15.7518
16 A 649.6378 67.6878
17 A 730.8956 12.5875
18 A 779.5797 94.8976
19 A 800.6832 44.2193
20 A 827.9829 0.0869
21 A 882.5955 32.7339
22 A 985.8945 2.0546
23 A 1007.2232 5.7303
24 A 1007.7998 23.8921
25 A 1021.3562 21.0229
26 A 1033.5003 0.7766
27 A 1044.5255 2.5871
28 A 1072.1922 26.3512
29 A 1111.7672 101.8015
30 A 1148.0174 364.9185
31 A 1196.9519 32.6805
32 A 1217.9339 54.5847
33 A 1221.6449 84.2810
34 A 1339.7016 258.6724
35 A 1360.2296 184.6465
36 A 1382.6756 356.8372
37 A 1395.5817 126.2839
38 A 1431.2108 26.1506
39 A 1437.7238 137.6210
40 A 1477.3992 107.0012
41 A 1482.7370 11.3124
42 A 1556.9795 119.7138
43 A 1581.6104 1.6634
44 A 1633.7371 523.9739
45 A 1772.6413 476.1297
46 A 3014.3563 54.2557
47 A 3050.5006 4.1919
48 A 3178.2052 9.3858
49 A 3192.5411 0.4454
50 A 3203.5838 0.3539
51 A 3209.7665 1.1028
52 A 3216.7047 1.2331
53 A 3232.6027 0.5511
54 A 3691.8491 250.4824
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT