WebMO Job Summary

123060: C15H12O2 C1 keto-enol (chloroform), Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=chloroform) Geom=Connectivity
Method B3LYP
Stoichiometry C15H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -729.501508339 Hartree
ZPE 0.228901 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -729.259085 Hartree
Enthalpy -729.258141 Hartree
Free Energy -729.314844 Hartree
Cv 53.273 cal/mol-K
Entropy 119.342 cal/mol-K
Dipole Moment 4.4340 Debye
Server class (123844)
CPU time 31499.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -729.501443146  
1 -729.501484372  
2 -729.501445197  
3 -729.501491292  
4 -729.501503661  
5 -729.501503211  
6 -729.501506421  
7 -729.501508018  
8 -729.501508257  
9 -729.501508331  
10 -729.501508339  
11 -729.501508339  
12 -729.501508339  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.32342 0.04414453949
b 0.20141 0.00671831444
c 0.17591 0.00586772600

Partial Charges

Atom Symbol Charge
1 C -0.254943  
2 C 0.250136  
3 C 0.910496  
4 C 0.204300  
5 C -0.243269  
6 C -0.062178  
7 C -0.366344  
8 C -0.668450  
9 H 0.108292  
10 H 0.104835  
11 H 0.107288  
12 H 0.105790  
13 H 0.122826  
14 O -0.562748  
15 H 0.443223  
16 C 0.020501  
17 O -0.624184  
18 C 0.867205  
19 C -0.666767  
20 C -0.387784  
21 C -0.053280  
22 C -0.227203  
23 C 0.232102  
24 H 0.123096  
25 H 0.104720  
26 H 0.106457  
27 H 0.103630  
28 H 0.106230  
29 H 0.096024  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 29.0182 0.2761
2 A 31.5464 0.6646
3 A 70.8881 0.5797
4 A 87.0355 0.4834
5 A 97.1140 1.0004
6 A 173.4187 1.3547
7 A 206.8278 0.5949
8 A 223.9316 1.5247
9 A 237.7074 0.9640
10 A 335.7255 7.1539
11 A 362.6575 4.0695
12 A 411.6148 0.3457
13 A 412.8189 0.7953
14 A 435.3942 0.8076
15 A 456.6904 15.1585
16 A 496.3334 14.2439
17 A 507.7782 17.2136
18 A 620.2182 61.5871
19 A 633.6843 0.2169
20 A 634.2363 11.7177
21 A 682.5277 0.9374
22 A 696.4966 10.4973
23 A 701.1228 85.9466
24 A 703.2382 7.2485
25 A 724.1318 36.9290
26 A 775.5401 134.1095
27 A 801.9419 15.8738
28 A 807.4258 2.7104
29 A 836.4561 3.5579
30 A 855.1223 0.7360
31 A 857.8728 0.8994
32 A 933.7410 0.1712
33 A 950.1295 1.6912
34 A 953.0229 2.2320
35 A 991.8179 0.8610
36 A 993.8122 1.2022
37 A 1011.4987 22.3102
38 A 1012.9445 17.6804
39 A 1014.2816 55.8589
40 A 1017.3737 5.8090
41 A 1018.2753 5.9657
42 A 1041.7439 35.7869
43 A 1047.0802 17.5400
44 A 1075.0712 91.3189
45 A 1098.7264 25.8916
46 A 1107.3519 25.3983
47 A 1125.1627 8.3959
48 A 1182.0798 4.9881
49 A 1183.9448 1.3811
50 A 1201.6638 29.7073
51 A 1205.3350 27.8893
52 A 1242.1095 244.8694
53 A 1300.1372 203.9488
54 A 1315.7743 138.4023
55 A 1325.7006 108.9894
56 A 1337.9923 289.4570
57 A 1355.0461 6.1643
58 A 1364.2161 71.3204
59 A 1451.2105 317.9229
60 A 1482.0161 23.1686
61 A 1491.6595 318.7373
62 A 1528.3834 61.9369
63 A 1530.0961 23.0996
64 A 1584.3985 263.4525
65 A 1610.4542 227.7733
66 A 1624.0843 51.5707
67 A 1635.1377 187.5936
68 A 1637.2864 7.9207
69 A 1643.9412 912.7613
70 A 2828.4133 745.7621
71 A 3166.9681 0.4014
72 A 3168.6863 0.4758
73 A 3176.3289 11.0842
74 A 3177.8359 9.1268
75 A 3185.8710 23.2985
76 A 3187.2483 29.4924
77 A 3195.8301 22.3065
78 A 3196.7123 0.1370
79 A 3201.3149 8.7454
80 A 3206.8762 5.7895
81 A 3252.7149 1.4619
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST