WebMO Job Summary

122941: C15H12O2 diketone, 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 C15H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -729.484488638 Hartree
ZPE 0.228084 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -729.242271 Hartree
Enthalpy -729.241327 Hartree
Free Energy -729.300592 Hartree
Cv 54.292 cal/mol-K
Entropy 124.733 cal/mol-K
Dipole Moment 4.4418 Debye
Server class (123725)
CPU time 39730.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -729.415575011  
1 -729.466814685  
2 -729.480076883  
3 -729.482568257  
4 -729.483709993  
5 -729.484134008  
6 -729.484412164  
7 -729.484456625  
8 -729.484467847  
9 -729.484479901  
10 -729.484484164  
11 -729.484485024  
12 -729.484485785  
13 -729.484487188  
14 -729.484488240  
15 -729.484488520  
16 -729.484488638  
17 -729.484488638  
18 -729.484488638  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.20355 0.04014610668
b 0.21623 0.00721265643
c 0.20329 0.00678102449

Partial Charges

Atom Symbol Charge
1 C -0.458136  
2 C 0.230728  
3 C 1.070216  
4 C 0.115512  
5 C -0.259190  
6 C -0.030440  
7 C -0.448160  
8 C -0.614455  
9 H 0.100826  
10 H 0.090575  
11 H 0.092685  
12 H 0.092724  
13 H 0.127552  
14 O -0.402013  
15 C 0.084680  
16 C 0.949741  
17 C -0.607534  
18 C -0.322711  
19 C -0.046995  
20 C -0.203360  
21 C 0.037625  
22 H 0.125422  
23 H 0.089712  
24 H 0.089739  
25 H 0.087117  
26 H 0.098751  
27 O -0.416861  
28 H 0.169886  
29 H 0.156366  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.4810 0.7044
2 A 29.1743 1.2016
3 A 32.5002 0.0123
4 A 63.7616 2.9954
5 A 104.4290 0.9103
6 A 145.2319 0.2877
7 A 151.6382 0.2555
8 A 178.5552 1.1064
9 A 228.4345 10.5230
10 A 301.8759 5.6947
11 A 375.6669 0.4603
12 A 410.3572 0.0736
13 A 411.1036 0.1243
14 A 421.8437 0.3763
15 A 435.6562 0.5427
16 A 455.0729 0.3488
17 A 474.5112 0.0622
18 A 578.0581 36.2326
19 A 598.6495 16.1741
20 A 623.0804 36.7389
21 A 633.8928 1.3813
22 A 634.5194 5.7540
23 A 698.2661 23.5726
24 A 702.5130 36.5227
25 A 704.0324 14.5136
26 A 754.1392 5.1873
27 A 767.5355 33.4621
28 A 774.7281 32.5111
29 A 855.9450 0.5833
30 A 858.4444 6.3780
31 A 859.9909 3.0833
32 A 929.8932 1.1114
33 A 949.3289 2.0204
34 A 963.8006 3.5369
35 A 989.4912 0.6459
36 A 992.2034 0.4740
37 A 999.5949 57.6768
38 A 1008.8190 0.6624
39 A 1012.2966 4.8542
40 A 1020.3393 0.7374
41 A 1020.5529 9.7824
42 A 1040.7728 38.4831
43 A 1049.0127 0.9490
44 A 1059.1441 19.3621
45 A 1106.2565 4.1538
46 A 1106.9175 2.9987
47 A 1173.8874 54.6605
48 A 1185.4236 2.8442
49 A 1185.5797 1.4857
50 A 1200.8914 72.4663
51 A 1204.9627 3.4158
52 A 1218.7639 74.9803
53 A 1291.3530 160.4826
54 A 1322.1365 136.0172
55 A 1334.2278 42.3261
56 A 1334.3414 13.1172
57 A 1356.6741 8.8202
58 A 1357.6616 19.4476
59 A 1453.9348 22.7424
60 A 1483.1180 25.3829
61 A 1483.6562 11.6920
62 A 1526.1574 0.4352
63 A 1527.6445 1.4952
64 A 1617.7766 11.2227
65 A 1618.4430 11.8479
66 A 1636.0548 25.6053
67 A 1637.3520 27.3487
68 A 1730.3865 188.9792
69 A 1746.9313 197.5541
70 A 3043.3331 7.8958
71 A 3088.5780 5.4777
72 A 3163.2640 0.2708
73 A 3164.7054 0.0980
74 A 3173.8003 6.9827
75 A 3174.8355 7.3225
76 A 3183.2028 23.9292
77 A 3184.0493 15.3312
78 A 3193.4013 7.0843
79 A 3193.5646 10.4291
80 A 3199.2052 7.3884
81 A 3199.4668 4.6213
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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