WebMO Job Summary

351356: C15H12O chalcone C1, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C15H12O
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -654.03793819 Hartree
ZPE 0.225514 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -653.799349 Hartree
Enthalpy -653.798405 Hartree
Free Energy -653.854574 Hartree
Cv 50.678 cal/mol-K
Entropy 118.217 cal/mol-K
Dipole Moment 3.0506 Debye
Server batch (360720)
CPU time 5493.8 sec

Geometry Sequence Energies

Step Energy  
0 -654.037762950  
1 -654.037883555  
2 -654.037813990  
3 -654.037903163  
4 -654.037928760  
5 -654.037932383  
6 -654.037938038  
7 -654.037938105  
8 -654.037938160  
9 -654.037938176  
10 -654.037938190  
11 -654.037938190  
12 -654.037938190  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.70791 0.05696974538
b 0.19849 0.00662091373
c 0.17849 0.00595378554

Partial Charges

Atom Symbol Charge
1 C -0.131849  
2 C -0.123548  
3 C -0.131407  
4 C -0.170396  
5 C 0.169248  
6 C -0.186052  
7 H 0.141842  
8 C -0.153796  
9 C -0.202416  
10 C 0.377537  
11 C 0.068750  
12 C -0.153542  
13 C -0.134314  
14 C -0.118472  
15 C -0.137525  
16 C -0.172933  
17 H 0.134872  
18 H 0.133859  
19 H 0.135658  
20 H 0.136834  
21 H 0.162999  
22 O -0.491833  
23 H 0.135564  
24 H 0.168088  
25 H 0.132460  
26 H 0.135962  
27 H 0.136770  
28 H 0.137643  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.8873 0.2744
2 A 31.1902 0.6746
3 A 60.0206 0.2556
4 A 91.3095 0.1025
5 A 96.2378 1.2262
6 A 165.2447 0.7954
7 A 208.4891 0.8529
8 A 221.3042 0.3074
9 A 281.1577 1.2704
10 A 313.0813 9.3579
11 A 413.6936 0.0328
12 A 414.4969 0.0759
13 A 422.5462 0.2408
14 A 452.5649 2.3278
15 A 501.3682 5.5137
16 A 528.3900 2.9135
17 A 578.8581 43.9170
18 A 632.5105 1.0801
19 A 634.0167 0.0022
20 A 680.3177 17.1538
21 A 688.7130 8.4299
22 A 702.9247 32.2372
23 A 713.2717 7.0319
24 A 766.5269 74.8194
25 A 807.8824 1.1466
26 A 808.8852 7.0744
27 A 853.3037 0.2948
28 A 862.1611 1.0271
29 A 887.0637 6.4614
30 A 907.7869 4.0422
31 A 931.5872 0.0612
32 A 942.9158 0.3939
33 A 968.1157 0.0032
34 A 981.2711 0.4803
35 A 997.6147 0.4106
36 A 1008.5447 0.0508
37 A 1016.0823 10.8876
38 A 1018.3699 3.8902
39 A 1040.5332 100.7421
40 A 1040.9371 21.2916
41 A 1057.7790 1.7483
42 A 1064.7668 28.1187
43 A 1113.1648 1.0578
44 A 1118.6696 4.7797
45 A 1193.4806 3.1765
46 A 1194.6977 0.7544
47 A 1211.3815 68.9387
48 A 1216.9665 0.4597
49 A 1238.6306 207.7481
50 A 1243.0755 14.3505
51 A 1329.7517 87.3797
52 A 1338.4613 0.0753
53 A 1364.5095 2.3115
54 A 1369.0360 40.5935
55 A 1375.0937 42.7663
56 A 1381.5105 96.0479
57 A 1493.3711 3.9108
58 A 1497.5683 36.3022
59 A 1540.5965 0.6384
60 A 1546.1315 13.1467
61 A 1632.3120 49.5731
62 A 1635.8294 13.6401
63 A 1654.5563 99.7631
64 A 1659.2681 39.6034
65 A 1669.2232 245.3867
66 A 1744.1243 117.3242
67 A 3173.5666 0.9344
68 A 3183.9702 3.7683
69 A 3184.3513 0.5040
70 A 3189.1709 0.0234
71 A 3194.3630 14.1289
72 A 3198.2017 9.4971
73 A 3203.7800 17.4393
74 A 3206.4778 58.4291
75 A 3211.2044 1.0501
76 A 3214.4405 19.0446
77 A 3224.3210 25.7158
78 A 3228.0649 5.4765
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES"