WebMO Job Summary

122942: C8H7O(-1) acetophenone enolate, 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 C8H7O(1-)
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -384.422959345 Hartree
ZPE 0.122995 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -384.292436 Hartree
Enthalpy -384.291491 Hartree
Free Energy -384.332888 Hartree
Cv 29.360 cal/mol-K
Entropy 87.126 cal/mol-K
Dipole Moment 7.8608 Debye
Server class (123726)
CPU time 6399.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -384.395857293  
1 -384.411742650  
2 -384.417863791  
3 -384.422177131  
4 -384.422607124  
5 -384.422912864  
6 -384.422933666  
7 -384.422953942  
8 -384.422957041  
9 -384.422957329  
10 -384.422957710  
11 -384.422958187  
12 -384.422958622  
13 -384.422958930  
14 -384.422959268  
15 -384.422959345  
16 -384.422959345  
17 -384.422959345  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.81832 0.12736544560
b 1.24035 0.04137362255
c 0.93821 0.03129531698

Partial Charges

Atom Symbol Charge
1 C -0.606779  
2 C 0.391615  
3 C 0.758014  
4 C 0.067542  
5 C -0.237603  
6 C -0.119539  
7 C -0.209759  
8 C -0.729112  
9 H 0.066909  
10 H 0.045832  
11 H 0.044399  
12 H 0.048451  
13 H 0.117985  
14 O -0.712050  
15 H 0.049534  
16 H 0.024558  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 25.6861 1.3469
2 A 155.4896 0.6359
3 A 238.8749 2.6349
4 A 378.8790 13.8729
5 A 409.7609 0.5003
6 A 425.6991 3.0365
7 A 466.9225 8.7228
8 A 535.0873 84.7182
9 A 597.4946 9.6162
10 A 610.8090 6.2581
11 A 635.5265 0.3073
12 A 697.7258 42.5525
13 A 704.9522 65.1315
14 A 741.3521 2.3792
15 A 783.5311 10.8080
16 A 843.8837 0.2044
17 A 913.4939 5.2943
18 A 956.9082 0.0968
19 A 987.8281 2.2958
20 A 1012.0340 11.9802
21 A 1019.1344 7.0644
22 A 1041.5669 18.8947
23 A 1081.7198 17.0067
24 A 1112.0664 11.9945
25 A 1165.6216 1.9339
26 A 1185.3918 3.1988
27 A 1290.1424 41.1053
28 A 1316.6748 5.1663
29 A 1336.8947 0.9150
30 A 1448.0088 94.3728
31 A 1467.0447 8.7325
32 A 1506.9395 39.3856
33 A 1569.9990 295.4209
34 A 1608.6058 59.0717
35 A 1617.7069 33.1621
36 A 3119.6352 3.4821
37 A 3128.5061 57.3410
38 A 3130.4438 20.7513
39 A 3151.5340 75.4608
40 A 3177.9953 17.8026
41 A 3179.8062 5.6030
42 A 3211.3904 42.6952
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA