WebMO Job Summary
630952: C14H12O2 benzoin B (PCM=ethanol), Optimize + Vib Freq - Gaussian
Raw Output
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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=ethanol) Geom=Connectivity
Stoichiometry
C
14
H
12
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-691.375393395 Hartree
ZPE
0.223166 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-691.139005 Hartree
Enthalpy
-691.138061 Hartree
Free Energy
-691.194148 Hartree
C
v
51.696 cal/mol-K
Entropy
118.044 cal/mol-K
Dipole Moment
5.5472 Debye
Server
batch (644227)
CPU time
86430.1 sec
Geometry Sequence Energies
Step
Energy
0
-691.374607830
1
-691.375062078
2
-691.373906033
3
-691.375343729
4
-691.375295021
5
-691.375360216
6
-691.375385045
7
-691.375390430
8
-691.375393082
9
-691.375393455
10
-691.375393475
11
-691.375393454
12
-691.375393417
13
-691.375393395
14
-691.375393395
15
-691.375393395
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.81465
0.02717379902
b
0.37987
0.01267109928
c
0.31345
0.01045556656
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
22.0850
0.0275
2
A
33.3401
0.2978
3
A
47.6196
0.2449
4
A
87.5361
0.2216
5
A
141.1905
0.1342
6
A
161.0714
1.5645
7
A
189.4126
5.4125
8
A
248.6182
9.4914
9
A
305.1585
9.9153
10
A
362.6052
11.5865
11
A
380.6761
40.1526
12
A
408.6068
0.2596
13
A
414.1796
10.3478
14
A
420.8548
28.6730
15
A
454.7759
61.0729
16
A
484.7154
4.5335
17
A
526.7590
31.7266
18
A
604.2154
68.8057
19
A
631.0450
0.2344
20
A
633.7531
0.4674
21
A
678.9047
11.2591
22
A
696.5802
53.4998
23
A
705.1315
45.6094
24
A
713.7803
91.6003
25
A
775.1694
46.3663
26
A
780.3938
16.0036
27
A
853.8899
10.6249
28
A
855.7212
2.1736
29
A
859.2823
0.0753
30
A
870.2136
2.4488
31
A
940.0864
5.6703
32
A
958.0273
3.8301
33
A
978.6289
219.5633
34
A
990.0103
0.0210
35
A
997.0069
0.6753
36
A
1010.0440
0.8909
37
A
1018.4539
6.9950
38
A
1019.1421
0.4189
39
A
1020.2290
12.0739
40
A
1045.9028
7.0345
41
A
1047.6428
5.5900
42
A
1078.3226
134.4471
43
A
1102.8990
19.3927
44
A
1108.8643
14.0258
45
A
1179.5053
0.1365
46
A
1181.9517
4.9736
47
A
1197.2939
72.9435
48
A
1201.6029
1.0364
49
A
1204.6845
7.9695
50
A
1226.5735
7.5831
51
A
1269.9964
263.0539
52
A
1297.4990
122.0953
53
A
1330.2591
29.0803
54
A
1343.5858
7.6987
55
A
1358.0295
18.7100
56
A
1376.2596
1.3679
57
A
1415.4926
86.6964
58
A
1481.5379
23.0748
59
A
1487.9866
6.4880
60
A
1527.5220
1.4687
61
A
1528.9819
9.7684
62
A
1612.2488
40.1482
63
A
1620.7167
2.2340
64
A
1631.9252
84.3913
65
A
1636.2311
3.5536
66
A
1693.3057
388.4377
67
A
3040.3715
34.8699
68
A
3158.6892
8.0592
69
A
3162.8597
1.6225
70
A
3171.3040
7.7839
71
A
3172.1212
0.3541
72
A
3179.5275
36.7806
73
A
3182.1057
9.6983
74
A
3189.4913
19.5260
75
A
3190.6181
18.3856
76
A
3200.5413
12.0295
77
A
3207.6007
6.8119
78
A
3637.3855
198.3379
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown