WebMO Job Summary

632538: C14H14O2 R,S-hydrobenzoin (PCM=chloroform), Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

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 -692.575300008 Hartree
ZPE 0.246339 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -692.315098 Hartree
Enthalpy -692.314154 Hartree
Free Energy -692.371040 Hartree
Cv 54.614 cal/mol-K
Entropy 119.727 cal/mol-K
Dipole Moment 2.7600 Debye
Server batch (645813)
CPU time 143120.4 sec

Geometry Sequence Energies

Step Energy  
0 -692.214160026  
1 -692.513611199  
2 -692.513035434  
3 -692.548077065  
4 -692.545846473  
5 -692.554215760  
6 -692.558645517  
7 -692.563859647  
8 -692.566851531  
9 -692.569403920  
10 -692.570658614  
11 -692.572399532  
12 -692.574625988  
13 -692.575114739  
14 -692.575216485  
15 -692.575256367  
16 -692.575277982  
17 -692.575287473  
18 -692.575297031  
19 -692.575299895  
20 -692.575299969  
21 -692.575300008  
22 -692.575300008  
23 -692.575300008  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.76442 0.02549830657
b 0.42708 0.01424585538
c 0.33861 0.01129481383

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 29.9913 0.1075
2 A 34.4237 0.5323
3 A 41.7425 0.1523
4 A 92.4061 3.0570
5 A 110.1272 2.1316
6 A 200.6466 0.7138
7 A 222.8070 4.5761
8 A 231.4678 2.2495
9 A 263.8863 31.6915
10 A 286.6090 95.2332
11 A 307.8452 69.8190
12 A 375.0524 42.5177
13 A 405.3682 9.6982
14 A 412.5235 17.5629
15 A 415.1270 0.4404
16 A 428.0560 132.6619
17 A 506.6312 5.0154
18 A 519.3333 1.5461
19 A 586.5756 60.1091
20 A 634.3893 0.3785
21 A 635.4521 0.4558
22 A 647.6237 26.3532
23 A 710.0357 18.8821
24 A 712.8181 36.1540
25 A 714.5956 133.7819
26 A 756.9952 30.4797
27 A 786.3063 31.3651
28 A 809.8380 12.8826
29 A 856.7061 0.2505
30 A 857.5914 9.7461
31 A 860.2947 11.7607
32 A 924.4865 2.4828
33 A 936.5598 4.6946
34 A 957.3054 14.2169
35 A 986.2577 0.1723
36 A 987.3305 0.1862
37 A 1005.3940 1.0999
38 A 1005.4655 0.8885
39 A 1018.9354 0.8358
40 A 1019.3879 0.1737
41 A 1030.6700 110.3981
42 A 1046.8123 28.5324
43 A 1049.7517 7.5769
44 A 1063.7027 81.2189
45 A 1103.7856 19.9102
46 A 1107.7974 11.8737
47 A 1178.8355 1.2816
48 A 1179.9199 0.1085
49 A 1192.6852 12.0066
50 A 1196.5727 18.2620
51 A 1201.1017 3.0004
52 A 1205.1487 53.5384
53 A 1232.2862 37.7827
54 A 1247.3250 16.8231
55 A 1297.4512 10.3659
56 A 1329.5388 3.1297
57 A 1337.6356 12.9073
58 A 1353.9726 0.9304
59 A 1361.3918 11.7073
60 A 1371.4475 20.2249
61 A 1407.6608 43.2747
62 A 1430.1822 22.6960
63 A 1485.5843 13.6567
64 A 1487.2550 10.5471
65 A 1529.7090 7.5512
66 A 1531.6194 11.3598
67 A 1620.3562 0.5126
68 A 1621.1363 0.4340
69 A 1639.5094 1.5645
70 A 1642.5474 3.4350
71 A 2985.8142 50.5169
72 A 3015.5284 50.9587
73 A 3152.4865 9.5072
74 A 3158.9627 4.5198
75 A 3163.0974 1.5578
76 A 3165.1670 2.1171
77 A 3172.8864 29.5135
78 A 3174.3869 27.2187
79 A 3184.5995 22.6946
80 A 3185.0046 29.2488
81 A 3193.7759 8.5134
82 A 3201.5034 4.7380
83 A 3784.8471 81.8923
84 A 3814.4256 59.4104
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT.