WebMO Job Summary

632850: C14H14O2 R,R-hydrobenzoin (PCM=chloroform), 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=chloroform) Geom=Connectivity
Stoichiometry C14H14O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -692.577507607 Hartree
ZPE 0.246317 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -692.317320 Hartree
Enthalpy -692.316376 Hartree
Free Energy -692.373277 Hartree
Cv 54.626 cal/mol-K
Entropy 119.759 cal/mol-K
Dipole Moment 3.2810 Debye
Server batch (646125)
CPU time 144315.5 sec

Geometry Sequence Energies

Step Energy  
0 -692.566344475  
1 -692.567472455  
2 -692.568874220  
3 -692.570114618  
4 -692.571049022  
5 -692.571254228  
6 -692.571308680  
7 -692.571331505  
8 -692.571335064  
9 -692.571352884  
10 -692.572493793  
11 -692.575316541  
12 -692.576185669  
13 -692.576813614  
14 -692.577189657  
15 -692.577390971  
16 -692.577475573  
17 -692.577502221  
18 -692.577505048  
19 -692.577506526  
20 -692.577507100  
21 -692.577507447  
22 -692.577507568  
23 -692.577507607  
24 -692.577507607  
25 -692.577507607  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.73533 0.02452796861
b 0.42744 0.01425786369
c 0.31751 0.01059099359

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 30.4118 0.0896
2 A 37.5730 0.3640
3 A 42.5489 0.1181
4 A 84.9472 2.6150
5 A 111.3795 1.8637
6 A 194.3950 0.2855
7 A 219.5330 3.4447
8 A 234.8057 2.4877
9 A 262.9909 144.0988
10 A 292.6559 6.9676
11 A 323.7361 34.6919
12 A 351.3632 3.0970
13 A 399.7796 5.8611
14 A 415.3645 1.2960
15 A 415.5978 0.3246
16 A 447.0983 118.5029
17 A 517.7175 32.7923
18 A 527.7860 6.1979
19 A 570.8777 27.0567
20 A 629.2058 21.0265
21 A 634.7298 0.1282
22 A 637.1280 5.2100
23 A 661.0966 20.0161
24 A 712.1867 89.9608
25 A 713.3040 48.1863
26 A 768.5954 25.1570
27 A 781.0876 65.0729
28 A 840.2835 32.2731
29 A 855.6135 5.2788
30 A 858.1991 0.7729
31 A 861.3422 12.4600
32 A 927.0303 5.4744
33 A 934.0987 9.4871
34 A 986.2975 0.1389
35 A 987.5626 0.2279
36 A 999.7410 5.6751
37 A 1005.5548 1.1527
38 A 1007.8019 7.1260
39 A 1018.2258 70.7538
40 A 1019.2834 5.9228
41 A 1022.5970 115.6375
42 A 1044.2870 40.5288
43 A 1049.2523 2.2637
44 A 1054.8890 63.0976
45 A 1099.9257 11.0960
46 A 1105.9077 1.9898
47 A 1179.0395 1.4224
48 A 1179.9540 0.0826
49 A 1198.8173 7.0079
50 A 1199.7710 2.3961
51 A 1206.0294 80.5380
52 A 1212.2618 22.1081
53 A 1214.4132 3.2491
54 A 1258.9827 33.2036
55 A 1296.5073 24.9451
56 A 1332.6437 13.7221
57 A 1337.7879 24.2017
58 A 1351.0098 3.1156
59 A 1361.9238 22.6221
60 A 1383.2269 1.6389
61 A 1393.4770 0.8030
62 A 1422.5748 70.6401
63 A 1487.0641 4.5547
64 A 1488.1275 13.1987
65 A 1529.4143 8.4758
66 A 1531.7133 8.2064
67 A 1620.8309 0.4359
68 A 1622.0933 0.6986
69 A 1639.9548 1.6297
70 A 1642.4759 1.3276
71 A 2995.8743 22.0634
72 A 3024.6376 57.9436
73 A 3159.1969 4.4984
74 A 3159.3833 3.1861
75 A 3164.6764 1.1154
76 A 3165.2415 2.1446
77 A 3173.3180 17.5211
78 A 3173.8326 27.5317
79 A 3181.1862 28.5047
80 A 3182.9681 28.1222
81 A 3188.3582 14.5021
82 A 3188.9244 10.1456
83 A 3756.9400 107.7353
84 A 3820.0783 71.9792
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE