WebMO Job Summary

632227: C14H12O2 benzoin P (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 -691.368815761 Hartree
ZPE 0.223018 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.132375 Hartree
Enthalpy -691.131431 Hartree
Free Energy -691.187818 Hartree
Cv 52.199 cal/mol-K
Entropy 118.676 cal/mol-K
Dipole Moment 2.7288 Debye
Server batch (645502)
CPU time 95342.3 sec

Geometry Sequence Energies

Step Energy  
0 -691.367016522  
1 -691.366797034  
2 -691.366954309  
3 -691.367789184  
4 -691.368300729  
5 -691.368585163  
6 -691.368734329  
7 -691.368789808  
8 -691.368802354  
9 -691.368811351  
10 -691.368813445  
11 -691.368814525  
12 -691.368815456  
13 -691.368815703  
14 -691.368815726  
15 -691.368815761  
16 -691.368815761  
17 -691.368815761  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94289 0.03145142497
b 0.34111 0.01137820485
c 0.31623 0.01054829738

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.3500 1.8286
2 A 30.4000 0.1505
3 A 47.1081 0.8351
4 A 101.7105 4.7566
5 A 135.6613 0.9884
6 A 169.1689 1.8238
7 A 201.2153 6.2328
8 A 246.8596 7.6889
9 A 260.2780 65.9827
10 A 272.2589 151.0317
11 A 371.3044 6.5226
12 A 408.1158 0.4835
13 A 414.2798 1.7849
14 A 417.1942 1.1579
15 A 450.7824 8.0654
16 A 461.1601 3.2456
17 A 503.9544 12.2370
18 A 618.5534 96.6329
19 A 631.8089 1.2088
20 A 634.7701 0.0747
21 A 656.1724 75.9322
22 A 697.2043 61.4515
23 A 711.5415 56.1796
24 A 717.3480 49.0001
25 A 727.5194 56.2539
26 A 777.9721 16.2760
27 A 793.1963 8.4531
28 A 857.2126 0.5290
29 A 862.1827 0.1349
30 A 866.5765 9.7244
31 A 941.8371 1.8774
32 A 958.7636 3.6112
33 A 993.6908 0.0199
34 A 996.8313 0.9482
35 A 1009.2945 0.2947
36 A 1016.6067 0.1815
37 A 1017.1504 0.8471
38 A 1017.7015 0.5372
39 A 1037.4621 25.7353
40 A 1047.2302 24.3819
41 A 1056.6300 24.3604
42 A 1073.3601 77.0849
43 A 1105.1012 6.5577
44 A 1112.3797 12.0514
45 A 1177.4458 34.5662
46 A 1179.8104 36.4361
47 A 1181.6960 7.3616
48 A 1198.9923 40.6496
49 A 1203.0935 8.7405
50 A 1230.3303 33.0389
51 A 1256.1119 218.3803
52 A 1315.4054 74.0099
53 A 1328.1789 7.3705
54 A 1333.1024 18.8858
55 A 1358.5348 4.9682
56 A 1361.8920 9.5439
57 A 1403.6753 9.0090
58 A 1480.2457 26.9620
59 A 1481.9726 17.0723
60 A 1524.2983 1.6865
61 A 1528.3044 23.4809
62 A 1611.7567 34.1248
63 A 1617.8886 0.9820
64 A 1630.1108 92.9483
65 A 1637.0600 13.9906
66 A 1695.8476 407.7675
67 A 3025.4175 28.4116
68 A 3163.3253 0.7425
69 A 3168.7003 0.2579
70 A 3169.9402 7.5535
71 A 3178.4088 27.1124
72 A 3178.5841 13.1552
73 A 3187.8812 25.2616
74 A 3188.0099 19.2929
75 A 3197.6761 13.5094
76 A 3203.8548 5.4585
77 A 3226.9887 2.7373
78 A 3818.0135 102.5416
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP