WebMO Job Summary

632219: C14H12O2 benzoin H (PCM=ethanol), 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=ethanol) Geom=Connectivity
Stoichiometry C14H12O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -691.367679043 Hartree
ZPE 0.222690 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.131376 Hartree
Enthalpy -691.130431 Hartree
Free Energy -691.187588 Hartree
Cv 52.319 cal/mol-K
Entropy 120.297 cal/mol-K
Dipole Moment 5.2587 Debye
Server batch (645494)
CPU time 72479.9 sec

Geometry Sequence Energies

Step Energy  
0 -691.367075418  
1 -691.367515895  
2 -691.366846351  
3 -691.367596419  
4 -691.367641454  
5 -691.367611629  
6 -691.367670943  
7 -691.367673326  
8 -691.367678723  
9 -691.367678896  
10 -691.367679043  
11 -691.367679043  
12 -691.367679043  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.65913 0.05534261973
b 0.25161 0.00839280620
c 0.24566 0.00819433556

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 21.0984 2.6357
2 A 30.5542 0.5520
3 A 47.7058 5.4143
4 A 67.6680 0.2607
5 A 130.3602 2.1601
6 A 157.1339 19.4848
7 A 207.2404 3.8252
8 A 228.6811 82.4324
9 A 241.6093 81.3047
10 A 259.0201 24.9860
11 A 320.1414 6.4614
12 A 405.2477 6.1840
13 A 413.0621 0.8090
14 A 415.2791 0.6120
15 A 458.3344 1.8357
16 A 469.7441 4.0318
17 A 509.5961 9.5429
18 A 613.4754 63.0690
19 A 632.1750 1.7800
20 A 635.3369 1.3434
21 A 667.4421 13.4469
22 A 701.9947 9.5281
23 A 708.1346 99.2615
24 A 712.5477 76.8119
25 A 755.0337 98.7403
26 A 796.6209 8.9551
27 A 822.8783 40.2520
28 A 858.6912 0.0611
29 A 860.4175 3.5974
30 A 872.5286 7.9897
31 A 941.6978 2.4102
32 A 957.8142 1.6696
33 A 988.7496 0.1043
34 A 997.5515 16.1423
35 A 998.0192 39.7483
36 A 1008.8025 2.3601
37 A 1017.5983 7.2833
38 A 1019.4534 2.6041
39 A 1020.2630 5.6786
40 A 1026.9801 108.0348
41 A 1048.1877 4.6879
42 A 1049.7075 8.7216
43 A 1103.2622 8.9169
44 A 1107.3815 5.9231
45 A 1178.4052 3.2785
46 A 1184.0254 9.9639
47 A 1190.4547 118.7827
48 A 1199.0460 19.1346
49 A 1203.6400 42.1684
50 A 1226.1754 224.4744
51 A 1241.0217 14.1788
52 A 1324.0275 14.6757
53 A 1329.1121 34.0538
54 A 1332.9531 10.3739
55 A 1359.0094 6.8235
56 A 1365.5280 19.0068
57 A 1418.8476 11.1272
58 A 1480.3922 24.5867
59 A 1487.3614 11.0286
60 A 1525.2080 1.4359
61 A 1532.2667 8.0682
62 A 1612.8908 18.2048
63 A 1622.2792 1.4848
64 A 1630.7408 58.7131
65 A 1642.1810 1.9317
66 A 1721.5334 341.0794
67 A 3029.3670 36.2608
68 A 3157.4850 8.4692
69 A 3165.2146 1.3338
70 A 3171.1566 0.4337
71 A 3174.7288 29.6194
72 A 3179.3792 5.0557
73 A 3185.4927 31.2198
74 A 3186.4721 20.1507
75 A 3194.2679 9.4550
76 A 3194.6349 17.5484
77 A 3198.7010 10.5051
78 A 3800.3397 69.3649
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR