WebMO Job Summary

401915: C8H8O 342 acetophenone, 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
Stoichiometry C8H8O
Symmetry CS
Basis 6-311+G(2d,p)
RB3LYP Energy -385.011768608 Hartree
ZPE 0.137233 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -384.866652 Hartree
Enthalpy -384.865708 Hartree
Free Energy -384.907465 Hartree
Cv 29.707 cal/mol-K
Entropy 87.886 cal/mol-K
Dipole Moment 3.2032 Debye
Server batch (413087)
CPU time 4818.9 sec

Geometry Sequence Energies

Step Energy  
0 -384.980863765  
1 -385.009916954  
2 -385.011574571  
3 -385.011738252  
4 -385.011764745  
5 -385.011768608  
6 -385.011768608  
7 -385.011768608  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.70827 0.12369457273
b 1.21596 0.04056005972
c 0.92092 0.03071858465

Partial Charges

Atom Symbol Charge
1 C -0.512082  
2 C 0.342265  
3 C 0.909934  
4 C -0.753071  
5 C -0.277170  
6 C -0.062844  
7 C -0.187609  
8 C 0.081528  
9 H 0.127814  
10 H 0.090404  
11 H 0.090326  
12 H 0.087857  
13 H 0.095643  
14 O -0.462326  
15 H 0.151163  
16 H 0.139085  
17 H 0.139085  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 54.2621 3.8495
2 A" 147.8707 0.0122
3 A" 152.7346 0.0013
4 A' 217.1493 5.2701
5 A' 364.9087 0.6982
6 A" 412.8729 0.0040
7 A" 428.9443 0.3389
8 A' 465.2937 0.7882
9 A' 596.5216 25.1139
10 A" 602.4241 12.3743
11 A' 634.2314 0.9562
12 A" 703.0373 39.0638
13 A' 742.0654 0.5482
14 A" 773.9324 35.7058
15 A" 861.1848 0.2272
16 A" 945.9389 2.2319
17 A' 956.9805 36.5688
18 A" 991.8241 0.2412
19 A" 1009.5271 0.2641
20 A' 1020.2532 0.7828
21 A' 1046.0167 6.0817
22 A" 1048.3322 0.6878
23 A' 1093.0193 1.5424
24 A' 1106.1027 5.5848
25 A' 1185.3296 0.7696
26 A' 1202.2039 15.8867
27 A' 1273.6785 177.4870
28 A' 1332.6504 7.6428
29 A' 1354.7241 1.8998
30 A' 1388.2085 47.2652
31 A' 1469.6873 12.1301
32 A" 1480.3422 10.8324
33 A' 1483.6226 16.3191
34 A' 1526.0320 0.4778
35 A' 1618.0542 9.5045
36 A' 1636.5599 23.3822
37 A' 1738.9264 203.6179
38 A' 3033.0416 2.8395
39 A" 3087.7152 6.9093
40 A' 3141.0758 11.0529
41 A' 3163.1779 0.1233
42 A' 3173.4799 7.8285
43 A' 3183.0209 16.1006
44 A' 3192.7999 9.1144
45 A' 3198.7787 5.2931
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

GARBAGE IN, GARBAGE OUT