WebMO Job Summary
535859: C9H10 allylbenzene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
10
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-348.956973147 Hartree
ZPE
0.162159 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-348.786713 Hartree
Enthalpy
-348.785768 Hartree
Free Energy
-348.828584 Hartree
C
v
30.814 cal/mol-K
Entropy
90.113 cal/mol-K
Dipole Moment
0.1346 Debye
Server
batch (548912)
CPU time
3863.2 sec
Geometry Sequence Energies
Step
Energy
0
-348.945578588
1
-348.952802444
2
-348.953084338
3
-348.953158051
4
-348.953586613
5
-348.953798748
6
-348.955055424
7
-348.956722743
8
-348.956761677
9
-348.956885448
10
-348.956944469
11
-348.956964781
12
-348.956972317
13
-348.956973111
14
-348.956973147
15
-348.956973147
16
-348.956973147
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.21988
0.14076004540
b
0.97040
0.03236905980
c
0.82509
0.02752203993
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
32.9585
0.0734
2
A
86.0817
0.0455
3
A
148.5262
0.3633
4
A
274.9208
0.9052
5
A
330.7921
0.3958
6
A
399.7880
1.0091
7
A
418.0599
0.1031
8
A
498.1732
6.2535
9
A
538.5012
2.8279
10
A
635.6533
0.1392
11
A
668.6742
6.8230
12
A
715.8650
21.0811
13
A
758.1387
28.7358
14
A
834.6380
3.3721
15
A
862.2031
0.0639
16
A
914.0931
6.4586
17
A
934.4843
8.5820
18
A
940.5810
30.9920
19
A
952.0094
0.9082
20
A
967.7460
0.1124
21
A
994.7250
0.2027
22
A
1018.5459
0.5242
23
A
1037.4271
13.1376
24
A
1059.5190
3.5510
25
A
1109.6164
4.0526
26
A
1137.2867
1.2239
27
A
1192.1108
0.0964
28
A
1214.5503
0.2892
29
A
1221.6478
1.3391
30
A
1248.5775
1.6390
31
A
1322.4210
8.2384
32
A
1339.2823
0.7429
33
A
1363.5198
1.3933
34
A
1376.1123
1.4043
35
A
1472.7547
1.0643
36
A
1498.8555
4.5298
37
A
1507.0393
7.7205
38
A
1546.3008
11.4579
39
A
1644.2666
0.7454
40
A
1664.4797
6.3517
41
A
1728.5468
8.1483
42
A
3025.5731
26.5809
43
A
3061.0659
15.8888
44
A
3148.0893
20.1124
45
A
3157.4387
5.6154
46
A
3172.1512
8.5867
47
A
3179.0304
0.3946
48
A
3188.6060
13.5585
49
A
3196.3267
41.5632
50
A
3207.0052
21.9257
51
A
3234.6611
21.1615
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE.