WebMO Job Summary
632226: C14H12O2 benzoin O (PCM=ethanol), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
C
14
H
12
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-691.368815742 Hartree
ZPE
0.223019 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-691.132375 Hartree
Enthalpy
-691.131431 Hartree
Free Energy
-691.187819 Hartree
C
v
52.198 cal/mol-K
Entropy
118.679 cal/mol-K
Dipole Moment
2.7306 Debye
Server
batch (645501)
CPU time
89656.4 sec
Geometry Sequence Energies
Step
Energy
0
-691.366786417
1
-691.365174633
2
-691.366936559
3
-691.368360871
4
-691.368534582
5
-691.368639121
6
-691.368745790
7
-691.368782852
8
-691.368806507
9
-691.368811819
10
-691.368813974
11
-691.368815262
12
-691.368815546
13
-691.368815742
14
-691.368815742
15
-691.368815742
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.94276
0.03144708864
b
0.34114
0.01137920554
c
0.31624
0.01054863095
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
23.3224
1.8262
2
A
30.3296
0.1498
3
A
47.1076
0.8362
4
A
101.6707
4.7495
5
A
135.6865
0.9844
6
A
169.1481
1.8104
7
A
201.2498
6.1594
8
A
246.8826
7.1824
9
A
260.3736
63.1284
10
A
272.8084
154.7124
11
A
371.3257
6.5395
12
A
408.1132
0.4795
13
A
414.2749
1.7905
14
A
417.1975
1.1615
15
A
450.8156
8.0657
16
A
461.1434
3.2247
17
A
503.9506
12.2372
18
A
618.5495
96.6465
19
A
631.8071
1.2095
20
A
634.7707
0.0741
21
A
656.1977
75.9308
22
A
697.1893
61.4463
23
A
711.5359
56.2116
24
A
717.3457
49.0169
25
A
727.5157
56.1965
26
A
777.9728
16.2850
27
A
793.2093
8.4481
28
A
857.2090
0.5280
29
A
862.1762
0.1317
30
A
866.5895
9.7174
31
A
941.8299
1.8695
32
A
958.7697
3.6090
33
A
993.6826
0.0199
34
A
996.8397
0.9473
35
A
1009.2887
0.2943
36
A
1016.6101
0.1848
37
A
1017.1531
0.8456
38
A
1017.7020
0.5370
39
A
1037.4554
25.7679
40
A
1047.2282
24.3678
41
A
1056.6132
24.3634
42
A
1073.3777
77.0778
43
A
1105.0971
6.5580
44
A
1112.3879
12.0650
45
A
1177.4533
34.1936
46
A
1179.8228
36.6972
47
A
1181.6996
7.4696
48
A
1198.9831
40.7251
49
A
1203.0932
8.7500
50
A
1230.2995
33.1680
51
A
1256.1631
218.3417
52
A
1315.4729
73.8820
53
A
1328.1849
7.3816
54
A
1333.1322
18.9014
55
A
1358.5276
4.9673
56
A
1361.9022
9.5607
57
A
1403.6552
9.0025
58
A
1480.2471
26.9622
59
A
1481.9772
17.0831
60
A
1524.2914
1.6866
61
A
1528.3123
23.4808
62
A
1611.7462
34.1409
63
A
1617.8984
0.9824
64
A
1630.1088
93.0345
65
A
1637.0615
13.9933
66
A
1695.8073
407.7067
67
A
3025.3376
28.4554
68
A
3163.3265
0.7438
69
A
3168.7029
0.2580
70
A
3169.9372
7.5260
71
A
3178.4015
27.0234
72
A
3178.5868
13.2654
73
A
3187.8813
25.2323
74
A
3188.0138
19.3320
75
A
3197.6853
13.5014
76
A
3203.8276
5.4605
77
A
3227.0381
2.7329
78
A
3817.9722
102.4391
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK.