WebMO Job Summary

632540: C17H18O2 S,S-acetal of hydrobenzoin C2 (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 C17H18O2
Symmetry C2
Basis 6-311+G(2d,p)
RB3LYP Energy -809.338490737 Hartree
ZPE 0.308004 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -809.013898 Hartree
Enthalpy -809.012954 Hartree
Free Energy -809.076395 Hartree
Cv 65.452 cal/mol-K
Entropy 133.523 cal/mol-K
Dipole Moment 0.8189 Debye
Server batch (645815)
CPU time 75691.4 sec

Geometry Sequence Energies

Step Energy  
0 -809.337684815  
1 -809.338299431  
2 -809.338413474  
3 -809.338484379  
4 -809.338489599  
5 -809.338490770  
6 -809.338490737  
7 -809.338490737  
8 -809.338490737  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.40808 0.01361208360
b 0.35548 0.01185753646
c 0.21713 0.00724267720

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B 18.6685 1.1482
2 A 29.9785 0.1260
3 B 35.4838 1.2619
4 A 42.6399 0.0263
5 A 75.0258 0.2647
6 B 96.9264 0.8235
7 B 161.6709 2.6522
8 A 200.8568 0.3652
9 A 214.6283 0.0011
10 A 228.4527 0.5401
11 B 243.2039 0.2853
12 B 262.8189 0.2413
13 A 293.3583 0.0085
14 B 331.9099 1.4790
15 A 357.1379 1.4341
16 A 403.8316 0.7739
17 B 416.0798 0.5309
18 A 416.4069 0.6548
19 B 420.8867 2.2525
20 B 497.3718 13.0753
21 A 513.1228 3.9072
22 B 537.9201 35.2690
23 B 584.6968 7.3500
24 A 627.3410 2.2256
25 B 634.1516 0.5576
26 A 638.2065 1.2311
27 B 660.9959 11.6987
28 A 666.5057 3.8799
29 B 712.5382 86.2940
30 A 713.0333 32.1540
31 A 764.2349 15.0149
32 B 776.8994 91.7281
33 A 815.3906 22.0820
34 B 857.9629 0.0904
35 A 858.1030 0.0227
36 B 862.4817 18.7148
37 A 879.6738 17.9890
38 B 899.7402 78.3825
39 B 927.4846 4.3248
40 A 929.2698 1.4444
41 B 937.8372 3.1225
42 A 964.9706 0.0469
43 B 987.2820 0.0604
44 A 987.3409 0.0745
45 A 1003.8809 1.3167
46 A 1005.5645 0.6394
47 B 1005.6461 0.5629
48 B 1018.5355 5.9011
49 A 1019.2052 0.3925
50 B 1023.2609 30.5004
51 A 1044.1729 28.5602
52 B 1049.3883 4.0865
53 A 1054.9025 105.7051
54 A 1065.1833 255.7957
55 B 1100.0213 13.1355
56 A 1110.0241 20.3033
57 B 1179.9823 1.3180
58 A 1180.2077 0.4203
59 B 1183.6865 65.7752
60 B 1199.3415 0.2520
61 A 1199.5207 3.1511
62 B 1223.6102 3.3209
63 A 1225.9588 132.7055
64 B 1239.5445 46.1092
65 A 1241.4763 209.1336
66 B 1274.1358 32.7212
67 A 1314.1029 0.0005
68 B 1316.7928 2.9734
69 A 1348.1554 1.5878
70 B 1351.7080 5.5374
71 A 1353.4705 0.0528
72 B 1395.6714 4.4417
73 A 1399.9933 4.1212
74 B 1402.8736 42.0649
75 A 1413.3137 19.0547
76 A 1469.7513 0.1265
77 B 1476.1578 2.4978
78 A 1488.3489 8.9461
79 B 1488.4643 8.4697
80 A 1490.6547 0.0013
81 B 1491.5163 8.7301
82 A 1530.7802 9.9025
83 B 1531.3748 12.3479
84 A 1621.7208 0.0006
85 B 1622.1684 1.3562
86 B 1641.5853 5.4702
87 A 1641.9253 1.1592
88 A 2994.8149 7.9137
89 B 3009.7759 73.8684
90 B 3037.5021 20.8193
91 A 3042.4071 13.7902
92 A 3105.8900 0.2552
93 B 3111.5550 22.2483
94 A 3113.7681 50.5702
95 B 3113.8278 37.7720
96 A 3159.3567 0.7237
97 B 3159.3774 7.8792
98 A 3165.1082 2.5529
99 B 3165.1749 0.8535
100 A 3174.2166 0.0119
101 B 3174.2315 48.9257
102 B 3184.0410 16.4803
103 A 3184.0424 40.7663
104 B 3190.3033 20.0881
105 A 3190.3045 0.9198
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV