WebMO Job Summary

122252: C14H10O4 benzoyl peroxide, 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 C14H10O4
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -840.597770963 Hartree
ZPE 0.208254 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -840.374720 Hartree
Enthalpy -840.373776 Hartree
Free Energy -840.434658 Hartree
Cv 55.978 cal/mol-K
Entropy 128.137 cal/mol-K
Dipole Moment 1.2280 Debye
Server class (123021)
CPU time 17471 sec

Geometry Sequence Energies

Step Energy (au)  
0 -840.526187220  
1 -840.578574005  
2 -840.596325026  
3 -840.587029236  
4 -840.595355581  
5 -840.597462009  
6 -840.596510834  
7 -840.597714922  
8 -840.597740308  
9 -840.597769814  
10 -840.597770838  
11 -840.597770941  
12 -840.597770963  
13 -840.597770963  
14 -840.597770963  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.71312 0.05714353228
b 0.16130 0.00538038886
c 0.15893 0.00530133416

Partial Charges

Atom Symbol Charge
1 C -0.173528  
2 C -0.054312  
3 C -0.191628  
4 C -0.067479  
5 C 0.880534  
6 C -0.476966  
7 H 0.123228  
8 C 0.128581  
9 O -0.136337  
10 O -0.136337  
11 C 0.128581  
12 C 0.880534  
13 C -0.476966  
14 C -0.173528  
15 C -0.054312  
16 C -0.191628  
17 C -0.067479  
18 H 0.114165  
19 H 0.092084  
20 H 0.092703  
21 H 0.092745  
22 H 0.123228  
23 O -0.423791  
24 O -0.423791  
25 H 0.114165  
26 H 0.092084  
27 H 0.092703  
28 H 0.092745  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 16.7118 0.1849
2 B 22.8453 0.9517
3 A 31.9566 1.5033
4 B 37.8690 1.5974
5 A 71.9957 0.2829
6 A 128.6386 0.1201
7 B 150.2547 0.3274
8 A 166.5661 0.2003
9 B 204.3523 2.7902
10 A 273.5818 1.2068
11 B 342.5064 21.2318
12 A 345.3659 0.4328
13 B 405.0145 1.4224
14 A 411.0094 0.0074
15 B 411.1690 0.0917
16 A 449.2166 1.1987
17 B 452.1303 2.4318
18 A 457.0452 0.0536
19 B 504.0254 5.2586
20 A 633.3327 0.1652
21 B 633.4345 1.9198
22 A 681.6568 0.1524
23 B 696.5271 2.1583
24 A 699.8248 11.5092
25 B 705.6068 53.2826
26 B 712.3411 47.4465
27 A 713.2097 86.7204
28 B 805.9133 4.1991
29 A 810.7343 4.9848
30 A 855.4257 2.8138
31 B 855.4910 69.3487
32 A 860.7378 0.0030
33 B 861.0526 5.3745
34 A 944.1072 11.0344
35 B 956.9101 0.9784
36 A 957.4138 0.7566
37 B 992.7860 0.2649
38 A 992.8499 0.0596
39 B 1009.4685 5.3411
40 A 1009.5377 0.0307
41 B 1012.3770 580.9865
42 B 1021.0015 4.6327
43 A 1021.3164 0.0000
44 A 1044.3026 13.6505
45 B 1053.2813 20.5863
46 A 1057.0819 20.2600
47 B 1107.8793 9.0506
48 A 1110.2228 0.2365
49 B 1186.6905 4.4053
50 A 1186.8320 0.2887
51 B 1201.4125 133.8335
52 A 1204.6388 0.9137
53 B 1237.9112 462.5009
54 A 1246.1253 18.1932
55 B 1333.8994 9.1117
56 A 1335.0969 0.8207
57 B 1358.8122 5.9268
58 A 1358.9744 2.9734
59 B 1485.7184 24.7577
60 A 1486.1722 8.8835
61 B 1528.1113 1.1759
62 A 1528.3433 0.3836
63 B 1620.6442 9.0944
64 A 1620.8483 0.8591
65 B 1640.0788 31.6019
66 A 1640.1713 0.0550
67 B 1802.9447 329.0099
68 A 1826.8558 134.5567
69 B 3166.4353 0.6310
70 A 3166.4412 0.0002
71 B 3178.4458 10.0589
72 A 3178.4500 8.7579
73 B 3187.2679 27.7708
74 A 3187.3225 0.0385
75 B 3201.3660 9.2812
76 A 3201.4169 1.0516
77 B 3208.7065 1.8737
78 A 3208.7210 0.9202
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885