WebMO Job Summary

385388: C8H6O3 piperonal conformer 2, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C8H6O3
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -534.26686376 Hartree
ZPE 0.124769 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -534.133537 Hartree
Enthalpy -534.132593 Hartree
Free Energy -534.176264 Hartree
Cv 32.241 cal/mol-K
Entropy 91.913 cal/mol-K
Dipole Moment 4.3727 Debye
Server class (386971)
CPU time 9539.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -534.266606138  
1 -534.266836871  
2 -534.266827077  
3 -534.266768175  
4 -534.266857281  
5 -534.266860798  
6 -534.266861536  
7 -534.266862001  
8 -534.266862566  
9 -534.266863144  
10 -534.266863549  
11 -534.266863760  
12 -534.266863760  
13 -534.266863760  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.41272 0.11383608590
b 0.69774 0.02327410118
c 0.58184 0.01940809332

Partial Charges

Atom Symbol Charge
1 C 0.179436  
2 O -0.472052  
3 C 0.242819  
4 C 0.531543  
5 C -0.427384  
6 C -0.203437  
7 C 0.616326  
8 C -0.423992  
9 H 0.106561  
10 C 0.157358  
11 O -0.416853  
12 H 0.078731  
13 H 0.125062  
14 H 0.106715  
15 O -0.461052  
16 H 0.127326  
17 H 0.132892  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 71.7614 3.1006
2 A 103.3342 12.4215
3 A 181.9988 3.4729
4 A 192.4023 4.7819
5 A 254.7551 3.9870
6 A 330.8062 1.7488
7 A 379.4590 0.5794
8 A 423.8879 15.7136
9 A 429.6808 2.8563
10 A 582.3600 9.9194
11 A 592.6234 6.4369
12 A 690.6958 17.6656
13 A 739.4793 5.1152
14 A 747.5256 0.4988
15 A 793.4626 23.6302
16 A 826.0488 16.2167
17 A 835.2802 36.3650
18 A 881.5406 15.9907
19 A 939.5902 27.2041
20 A 947.4972 39.2014
21 A 962.5686 0.1394
22 A 1024.6347 1.1588
23 A 1058.0986 131.8887
24 A 1103.3021 60.7937
25 A 1138.4244 9.6249
26 A 1150.8592 1.4829
27 A 1200.2386 6.3663
28 A 1214.7807 1.4794
29 A 1284.3750 407.2415
30 A 1295.9556 45.8794
31 A 1376.3451 127.3867
32 A 1421.3204 22.8314
33 A 1429.1380 3.1794
34 A 1474.9206 60.7548
35 A 1522.8299 155.7820
36 A 1543.5259 12.7409
37 A 1633.8418 21.7211
38 A 1644.6199 103.2808
39 A 1756.5876 317.6414
40 A 2878.7663 118.5210
41 A 3021.2040 102.4957
42 A 3106.0380 28.1351
43 A 3183.8714 1.7654
44 A 3192.4180 0.1431
45 A 3204.3137 2.6751
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND