WebMO Job Summary

124503: Acetophenone, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C8H8O
Symmetry CS
Basis 6-311+G(2d,p)
RM062X Energy -384.841085209 Hartree
ZPE 0.138496 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -384.694836 Hartree
Enthalpy -384.693892 Hartree
Free Energy -384.735297 Hartree
Cv 29.441 cal/mol-K
Entropy 87.145 cal/mol-K
Dipole Moment 3.1030 Debye
Server batch (126942)
CPU time 9059 sec

Geometry Sequence Energies

Step Energy  
0 -384.811007980  
1 -384.839261951  
2 -384.840913125  
3 -384.841064878  
4 -384.840620482  
5 -384.841067196  
6 -384.841084010  
7 -384.841085209  
8 -384.841085209  
9 -384.841085209  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.72057 0.12410485657
b 1.22574 0.04088628540
c 0.92729 0.03093106498

Partial Charges

Atom Symbol Charge
1 C -0.615491  
2 C 0.208517  
3 C 0.765946  
4 C 0.264773  
5 C -0.275123  
6 C -0.101755  
7 C -0.359832  
8 C -0.694934  
9 H 0.137641  
10 H 0.127002  
11 H 0.129188  
12 H 0.129419  
13 H 0.166058  
14 O -0.418230  
15 H 0.186617  
16 H 0.175101  
17 H 0.175101  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A" 53.6834 3.7676
2 A" 154.7025 0.0004
3 A" 197.0267 0.0946
4 A' 229.9287 5.5289
5 A' 371.2591 0.6707
6 A" 408.2180 0.1384
7 A" 429.6573 0.3139
8 A' 466.6634 0.8275
9 A" 598.6010 14.5962
10 A' 602.5775 26.9691
11 A' 631.6250 1.0041
12 A" 708.3784 37.8921
13 A' 750.1637 1.1028
14 A" 777.8242 38.9166
15 A" 870.2682 0.5547
16 A" 956.6492 2.2826
17 A' 968.1940 22.7667
18 A" 1002.0476 0.0005
19 A' 1024.7532 0.9007
20 A" 1025.6778 0.1145
21 A" 1051.2544 0.8229
22 A' 1058.3330 6.2577
23 A' 1103.6492 1.0159
24 A' 1116.4877 7.2185
25 A' 1178.7818 0.8740
26 A' 1204.2194 10.6191
27 A' 1298.7643 150.8843
28 A' 1330.8981 9.3813
29 A' 1350.8070 0.5704
30 A' 1392.7175 69.7248
31 A' 1475.7253 9.6216
32 A" 1484.5014 11.7175
33 A' 1495.7373 17.6823
34 A' 1541.5872 1.2751
35 A' 1657.7622 8.4956
36 A' 1674.9064 15.0372
37 A' 1813.1443 214.8814
38 A' 3052.4379 1.0993
39 A" 3121.4511 2.3282
40 A' 3168.7705 5.4439
41 A' 3178.2084 1.0867
42 A' 3188.8524 2.9212
43 A' 3200.5475 1.1915
44 A' 3210.8252 8.7721
45 A' 3214.3387 4.2390
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.