WebMO Job Summary
632539: C17H18O2 R,R-acetal of hydrobenzoin C2 (PCM=chloroform), Optimize + Vib Freq - Gaussian
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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
C
17
H
18
O
2
Symmetry
C2
Basis
6-311+G(2d,p)
RB3LYP Energy
-809.338490699 Hartree
ZPE
0.308004 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-809.013897 Hartree
Enthalpy
-809.012953 Hartree
Free Energy
-809.076404 Hartree
C
v
65.453 cal/mol-K
Entropy
133.545 cal/mol-K
Dipole Moment
0.8188 Debye
Server
batch (645814)
CPU time
78024.3 sec
Geometry Sequence Energies
Step
Energy
0
-809.337657083
1
-809.338292473
2
-809.338408650
3
-809.338484251
4
-809.338489643
5
-809.338490786
6
-809.338490735
7
-809.338490699
8
-809.338490699
9
-809.338490699
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.40808
0.01361208360
b
0.35551
0.01185853715
c
0.21713
0.00724267720
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
18.5683
1.1474
2
A
29.9223
0.1262
3
B
35.4295
1.2626
4
A
42.6243
0.0260
5
A
74.9758
0.2647
6
B
96.9009
0.8236
7
B
161.6698
2.6524
8
A
200.8295
0.3648
9
A
214.5201
0.0012
10
A
228.4624
0.5403
11
B
243.1588
0.2846
12
B
262.7931
0.2415
13
A
293.3592
0.0085
14
B
331.8826
1.4795
15
A
357.1080
1.4332
16
A
403.8473
0.7733
17
B
416.0653
0.5316
18
A
416.3938
0.6555
19
B
420.8844
2.2518
20
B
497.3537
13.0789
21
A
513.1099
3.9055
22
B
537.9272
35.2833
23
B
584.6930
7.3475
24
A
627.3429
2.2244
25
B
634.1515
0.5576
26
A
638.2079
1.2312
27
B
660.9992
11.6995
28
A
666.5144
3.8799
29
B
712.5276
86.3542
30
A
713.0222
32.1299
31
A
764.2221
14.9892
32
B
776.8896
91.7054
33
A
815.4090
22.0505
34
B
857.9454
0.0904
35
A
858.0876
0.0228
36
B
862.5062
18.6687
37
A
879.6631
17.9735
38
B
899.7441
78.3980
39
B
927.4585
4.3372
40
A
929.2598
1.4393
41
B
937.8226
3.1152
42
A
964.9830
0.0454
43
B
987.2698
0.0603
44
A
987.3292
0.0742
45
A
1003.8635
1.3150
46
A
1005.5526
0.6405
47
B
1005.6362
0.5573
48
B
1018.5545
5.7684
49
A
1019.2104
0.3925
50
B
1023.3097
30.6602
51
A
1044.1767
28.4548
52
B
1049.3924
4.0837
53
A
1054.9027
105.1224
54
A
1065.2221
256.4014
55
B
1100.0214
13.1363
56
A
1110.0295
20.3867
57
B
1179.9782
1.2950
58
A
1180.2022
0.4221
59
B
1183.6990
65.7914
60
B
1199.3366
0.2525
61
A
1199.5150
3.1508
62
B
1223.6092
3.3374
63
A
1225.9573
132.6287
64
B
1239.5159
46.0981
65
A
1241.4837
209.3576
66
B
1274.1271
32.7228
67
A
1314.1154
0.0005
68
B
1316.7997
2.9750
69
A
1348.1547
1.5872
70
B
1351.7096
5.5291
71
A
1353.4664
0.0519
72
B
1395.6590
4.4365
73
A
1399.9681
4.1191
74
B
1402.8521
42.0567
75
A
1413.2950
19.0655
76
A
1469.7439
0.1261
77
B
1476.1499
2.5012
78
A
1488.3489
8.9514
79
B
1488.4637
8.4687
80
A
1490.6516
0.0012
81
B
1491.5169
8.7259
82
A
1530.7802
9.9071
83
B
1531.3748
12.3523
84
A
1621.7366
0.0007
85
B
1622.1842
1.3549
86
B
1641.5971
5.4761
87
A
1641.9373
1.1603
88
A
2994.8915
7.9208
89
B
3009.8512
73.8660
90
B
3037.5474
20.8236
91
A
3042.4531
13.7820
92
A
3105.9463
0.2564
93
B
3111.6059
22.2223
94
A
3113.8186
50.5680
95
B
3113.8850
37.7930
96
A
3159.3839
0.7257
97
B
3159.4049
7.9090
98
A
3165.1371
2.5440
99
B
3165.2036
0.8496
100
A
3174.2504
0.0131
101
B
3174.2652
48.9032
102
B
3184.0814
16.4520
103
A
3184.0830
40.7891
104
B
3190.3447
20.0971
105
A
3190.3460
0.9146
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ