WebMO Job Summary

632220: C14H12O2 benzoin I (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 -691.368815836 Hartree
ZPE 0.223019 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -691.132375 Hartree
Enthalpy -691.131431 Hartree
Free Energy -691.187815 Hartree
Cv 52.199 cal/mol-K
Entropy 118.671 cal/mol-K
Dipole Moment 2.7285 Debye
Server batch (645495)
CPU time 102712.6 sec

Geometry Sequence Energies

Step Energy  
0 -691.361442916  
1 -691.363596469  
2 -691.361973327  
3 -691.366701895  
4 -691.367554825  
5 -691.367923073  
6 -691.368547276  
7 -691.368697152  
8 -691.368753617  
9 -691.368776093  
10 -691.368804960  
11 -691.368811582  
12 -691.368814793  
13 -691.368815860  
14 -691.368815900  
15 -691.368815874  
16 -691.368815836  
17 -691.368815836  
18 -691.368815836  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.94266 0.03144375300
b 0.34116 0.01137987267
c 0.31628 0.01054996520

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 23.3685 1.8308
2 A 30.4259 0.1495
3 A 47.1139 0.8339
4 A 101.6987 4.7574
5 A 135.6925 0.9868
6 A 169.1427 1.8203
7 A 201.2109 6.2164
8 A 246.8985 7.6376
9 A 260.2844 65.9663
10 A 272.3888 151.0519
11 A 371.3382 6.5406
12 A 408.1176 0.4828
13 A 414.2846 1.7981
14 A 417.2050 1.1514
15 A 450.7756 8.0658
16 A 461.1509 3.2373
17 A 503.9507 12.2375
18 A 618.5600 96.6351
19 A 631.8092 1.2078
20 A 634.7702 0.0747
21 A 656.2017 75.9288
22 A 697.1959 61.4468
23 A 711.5521 56.1863
24 A 717.3538 49.0789
25 A 727.5209 56.2437
26 A 777.9638 16.2158
27 A 793.2074 8.4698
28 A 857.2108 0.5273
29 A 862.1914 0.1359
30 A 866.5941 9.7188
31 A 941.8426 1.8791
32 A 958.7686 3.6138
33 A 993.6994 0.0197
34 A 996.8441 0.9462
35 A 1009.2996 0.2950
36 A 1016.6121 0.1841
37 A 1017.1518 0.8469
38 A 1017.7020 0.5353
39 A 1037.4693 25.7135
40 A 1047.2315 24.3743
41 A 1056.6321 24.3661
42 A 1073.3713 77.0789
43 A 1105.0994 6.5599
44 A 1112.3829 12.0601
45 A 1177.4617 34.1948
46 A 1179.8213 36.7060
47 A 1181.6949 7.4170
48 A 1198.9926 40.6972
49 A 1203.0991 8.7203
50 A 1230.3462 33.1373
51 A 1256.1223 218.2890
52 A 1315.3836 74.0432
53 A 1328.1845 7.3892
54 A 1333.1148 18.8919
55 A 1358.5302 4.9730
56 A 1361.8989 9.5509
57 A 1403.7037 9.0228
58 A 1480.2452 26.9746
59 A 1481.9743 17.0676
60 A 1524.2979 1.6870
61 A 1528.3063 23.4754
62 A 1611.7562 34.1446
63 A 1617.8930 0.9836
64 A 1630.1100 92.9664
65 A 1637.0613 13.9918
66 A 1695.8368 407.7629
67 A 3025.4188 28.4270
68 A 3163.3224 0.7445
69 A 3168.7007 0.2568
70 A 3169.9311 7.5267
71 A 3178.3970 27.0390
72 A 3178.5813 13.2498
73 A 3187.8772 25.2130
74 A 3188.0111 19.3543
75 A 3197.6783 13.5058
76 A 3203.8468 5.4574
77 A 3227.0157 2.7333
78 A 3817.9622 102.5894
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON