WebMO Job Summary

262204: C9H10O cinnamyl alcohol C1 isomer 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 C9H10O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -424.307140452 Hartree
ZPE 0.165540 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -424.132027 Hartree
Enthalpy -424.131083 Hartree
Free Energy -424.177846 Hartree
Cv 35.167 cal/mol-K
Entropy 98.421 cal/mol-K
Dipole Moment 1.9313 Debye
Server class (263149)
CPU time 8414.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -424.306490570  
1 -424.306993443  
2 -424.307100019  
3 -424.307114766  
4 -424.307122119  
5 -424.307125792  
6 -424.307129745  
7 -424.307135635  
8 -424.307139316  
9 -424.307140353  
10 -424.307140452  
11 -424.307140452  
12 -424.307140452  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 4.23634 0.14130909191
b 0.60599 0.02021365060
c 0.53210 0.01774894551

Partial Charges

Atom Symbol Charge
1 C -0.195792  
2 C -0.108144  
3 C -0.292140  
4 C 1.116242  
5 C -0.096439  
6 C -0.225610  
7 C -0.056472  
8 C -0.344769  
9 C -0.453917  
10 H 0.074691  
11 H 0.081258  
12 H 0.082026  
13 H 0.082563  
14 H 0.084483  
15 H 0.108078  
16 H 0.072775  
17 O -0.420146  
18 H 0.259851  
19 H 0.116620  
20 H 0.114840  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 21.6926 3.1383
2 A 80.2996 4.8541
3 A 120.3632 15.0076
4 A 125.1478 88.7119
5 A 227.3097 5.7435
6 A 230.7736 16.9264
7 A 275.7133 0.6323
8 A 406.6387 0.8996
9 A 411.9476 0.0121
10 A 503.1218 5.5312
11 A 527.9034 15.4907
12 A 636.5845 0.1684
13 A 670.4623 7.5075
14 A 700.7309 28.1899
15 A 745.4483 48.7505
16 A 826.4267 1.4943
17 A 847.6233 0.1419
18 A 860.3839 4.6131
19 A 923.4393 1.1641
20 A 930.5312 13.8001
21 A 973.8761 0.0486
22 A 989.6112 3.9679
23 A 1006.8900 35.6034
24 A 1019.1898 0.0870
25 A 1036.1645 2.6530
26 A 1050.0714 2.1296
27 A 1096.1696 42.0019
28 A 1116.4566 34.5795
29 A 1182.9038 0.1428
30 A 1201.2897 39.5928
31 A 1207.4189 14.3293
32 A 1229.5680 3.7091
33 A 1257.6241 0.1249
34 A 1306.2130 17.9311
35 A 1336.2415 4.6479
36 A 1354.2642 2.3787
37 A 1373.6998 0.3146
38 A 1446.8873 32.3642
39 A 1484.4473 3.4848
40 A 1499.5621 9.7097
41 A 1532.2061 11.8493
42 A 1614.5418 1.4609
43 A 1639.5944 8.9867
44 A 1713.7299 2.6187
45 A 2953.2644 69.0235
46 A 2965.8497 38.4163
47 A 3140.6137 8.1962
48 A 3154.9490 3.2476
49 A 3159.6243 1.6977
50 A 3162.8511 2.9796
51 A 3170.6778 12.3198
52 A 3178.1100 32.1066
53 A 3186.6626 13.8877
54 A 3849.8363 48.9489
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR