WebMO Job Summary

198685: C8H8O acetophenone enol, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C8H8O
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -384.989996338 Hartree
ZPE 0.137556 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -384.844787 Hartree
Enthalpy -384.843843 Hartree
Free Energy -384.884934 Hartree
Cv 30.212 cal/mol-K
Entropy 86.485 cal/mol-K
Dipole Moment 0.6999 Debye
Server class (199671)
CPU time 4454.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -384.955445220  
1 -384.985492557  
2 -384.989500525  
3 -384.989855424  
4 -384.989940890  
5 -384.989982823  
6 -384.989994013  
7 -384.989996122  
8 -384.989996338  
9 -384.989996338  
10 -384.989996338  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.75942 0.12540075308
b 1.21755 0.04061309641
c 0.93379 0.03114788165

Partial Charges

Atom Symbol Charge
1 C -0.151423  
2 C -0.069170  
3 C -0.174514  
4 C 0.016989  
5 C 0.775068  
6 C -0.716249  
7 H 0.086378  
8 C 0.249255  
9 C -0.380998  
10 H 0.076751  
11 H 0.090605  
12 O -0.436266  
13 H 0.271582  
14 H 0.108784  
15 H 0.084822  
16 H 0.084497  
17 H 0.083887  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 49.8009 0.3765
2 A 153.4204 3.3416
3 A 229.2197 1.6919
4 A 378.2281 5.5351
5 A 394.4355 73.5503
6 A 410.9442 3.0028
7 A 421.1501 21.2592
8 A 494.4955 3.1675
9 A 572.8362 22.3604
10 A 629.4662 1.7823
11 A 637.5893 0.4008
12 A 697.1021 26.2830
13 A 712.3466 15.7774
14 A 763.0771 0.1573
15 A 785.0833 65.5548
16 A 817.1102 39.6033
17 A 854.3337 0.1654
18 A 937.9809 3.4471
19 A 972.2447 30.2368
20 A 982.4748 0.4006
21 A 998.4742 0.1819
22 A 1019.8137 0.0812
23 A 1049.2073 9.1420
24 A 1100.8839 37.4237
25 A 1120.3233 28.1308
26 A 1184.4860 0.0795
27 A 1205.0832 29.9444
28 A 1220.5943 90.9976
29 A 1319.6604 0.4288
30 A 1358.5300 2.0068
31 A 1369.1613 28.0488
32 A 1455.7805 0.7120
33 A 1482.5825 8.9242
34 A 1532.4034 12.4297
35 A 1614.4264 9.5775
36 A 1642.6308 1.2117
37 A 1681.5850 122.5133
38 A 3150.6921 4.0348
39 A 3161.0767 0.4104
40 A 3170.1752 9.7094
41 A 3181.7444 20.8405
42 A 3190.0962 9.4232
43 A 3205.4587 2.9662
44 A 3250.0440 4.8980
45 A 3821.7333 43.1131
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)