WebMO Job Summary

123059: C15H12O2 diketone C1 (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 -729.493732163 Hartree
ZPE 0.228147 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -729.251476 Hartree
Enthalpy -729.250532 Hartree
Free Energy -729.309717 Hartree
Cv 54.237 cal/mol-K
Entropy 124.566 cal/mol-K
Dipole Moment 5.9046 Debye
Server class (123843)
CPU time 33255.8 sec

Geometry Sequence Energies

Step Energy (au)  
0 -729.493565108  
1 -729.493642458  
2 -729.493420588  
3 -729.493707159  
4 -729.493709321  
5 -729.493727424  
6 -729.493729887  
7 -729.493731630  
8 -729.493731929  
9 -729.493732109  
10 -729.493732163  
11 -729.493732163  
12 -729.493732163  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.16048 0.03870944612
b 0.21973 0.00732940386
c 0.20616 0.00687675739

Partial Charges

Atom Symbol Charge
1 C -0.486642  
2 C 0.275276  
3 C 1.059123  
4 C 0.138637  
5 C -0.293465  
6 C -0.033367  
7 C -0.463510  
8 C -0.615729  
9 H 0.118378  
10 H 0.107097  
11 H 0.109318  
12 H 0.107719  
13 H 0.128814  
14 O -0.453719  
15 C 0.114685  
16 C 0.915761  
17 C -0.630552  
18 C -0.318324  
19 C -0.049505  
20 C -0.241470  
21 C 0.059416  
22 H 0.127398  
23 H 0.105942  
24 H 0.107658  
25 H 0.105002  
26 H 0.117550  
27 O -0.466397  
28 H 0.181065  
29 H 0.173843  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 15.5210 1.0203
2 A 32.4032 1.7096
3 A 34.1022 0.0290
4 A 59.1440 4.9784
5 A 106.2611 1.4494
6 A 145.9281 0.4562
7 A 152.3075 0.5688
8 A 181.2696 1.8129
9 A 231.2113 14.8960
10 A 301.9005 8.0303
11 A 377.0106 0.8309
12 A 410.1997 0.0126
13 A 411.3105 0.1629
14 A 423.3300 0.5661
15 A 436.4847 0.8232
16 A 456.9713 0.5318
17 A 476.6795 0.0690
18 A 578.4957 52.4545
19 A 596.3722 33.4098
20 A 623.8879 40.0802
21 A 632.5516 2.2354
22 A 633.1979 6.3538
23 A 699.2277 35.1171
24 A 701.3570 54.4721
25 A 704.6255 19.9441
26 A 754.6856 6.6438
27 A 769.4041 40.0893
28 A 776.4181 49.8325
29 A 857.7609 0.4634
30 A 858.9675 0.4030
31 A 863.0086 12.8390
32 A 933.2856 2.7693
33 A 955.8933 3.4816
34 A 966.2017 7.5252
35 A 995.6446 3.4221
36 A 996.6167 0.5025
37 A 1000.9701 82.0644
38 A 1015.2538 0.1520
39 A 1016.7980 3.8236
40 A 1018.6650 0.7073
41 A 1019.0787 15.5487
42 A 1039.3705 46.1030
43 A 1047.0685 1.5971
44 A 1059.2652 26.2110
45 A 1105.4660 6.9377
46 A 1106.9513 5.7560
47 A 1176.7628 91.7646
48 A 1182.8619 10.2719
49 A 1183.7562 5.6272
50 A 1198.8912 81.5777
51 A 1203.3881 4.3087
52 A 1220.8384 139.3309
53 A 1290.8873 187.4687
54 A 1323.4917 179.2893
55 A 1332.5830 70.5934
56 A 1332.7666 26.8229
57 A 1356.2958 17.6835
58 A 1357.5976 21.8607
59 A 1453.2920 36.6614
60 A 1481.8348 40.3709
61 A 1482.1932 12.6255
62 A 1525.6212 1.1361
63 A 1526.5095 4.4228
64 A 1614.9076 21.7208
65 A 1615.1857 27.3054
66 A 1632.7366 64.6132
67 A 1633.5198 55.8932
68 A 1705.8895 305.5926
69 A 1724.8714 379.3088
70 A 3054.8054 9.3351
71 A 3095.4716 4.2032
72 A 3167.7392 0.2792
73 A 3168.7484 0.1564
74 A 3177.2808 8.1672
75 A 3178.4253 9.4216
76 A 3186.0146 25.3856
77 A 3187.0515 19.7761
78 A 3195.8609 13.8551
79 A 3197.2259 10.9638
80 A 3200.5689 12.7316
81 A 3200.6303 1.7810
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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