WebMO Job Summary
557158: C8H12 R,R-5,6-dimethyl-1,3-cyclohexadiene, 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
8
H
12
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-312.046838582 Hartree
ZPE
0.178974 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-311.859857 Hartree
Enthalpy
-311.858913 Hartree
Free Energy
-311.899339 Hartree
C
v
31.110 cal/mol-K
Entropy
85.083 cal/mol-K
Dipole Moment
0.3129 Debye
Server
batch (570221)
CPU time
1520.2 sec
Geometry Sequence Energies
Step
Energy
0
-312.032190102
1
-312.045741249
2
-312.046562621
3
-312.046730715
4
-312.046777221
5
-312.046815075
6
-312.046836917
7
-312.046838582
8
-312.046838582
9
-312.046838582
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.79403
0.09319880889
b
2.12774
0.07097376679
c
1.27341
0.04247638545
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
67.4890
0.0563
2
B
205.2172
0.1571
3
A
215.7899
0.0687
4
B
223.3877
0.0157
5
A
307.2638
0.0019
6
B
361.6589
0.1911
7
B
421.4783
2.3735
8
A
425.3460
0.4698
9
B
451.0541
2.9622
10
A
567.6255
1.3620
11
A
598.7125
0.0782
12
B
707.1116
48.5629
13
A
767.2449
0.1324
14
B
819.8873
4.3920
15
A
822.4839
2.7647
16
B
931.9036
4.2032
17
A
944.5029
0.6243
18
B
972.9934
0.0875
19
B
975.6661
2.3373
20
A
985.2728
0.0231
21
A
1008.8253
2.8141
22
A
1059.1364
0.1798
23
B
1118.1086
1.7844
24
A
1119.4926
0.8438
25
B
1137.8731
8.3450
26
A
1163.0410
0.0016
27
B
1217.3288
0.3975
28
A
1237.5325
1.3736
29
B
1289.4894
0.0793
30
A
1330.8473
8.7496
31
B
1335.7519
5.4754
32
A
1388.2953
1.0980
33
B
1407.9520
1.4733
34
B
1434.3867
3.5412
35
A
1438.4653
1.4504
36
A
1460.9630
0.0291
37
B
1524.5214
6.8565
38
A
1527.7614
1.0510
39
B
1531.7244
6.4158
40
A
1539.7181
2.7041
41
A
1657.0547
1.0844
42
B
1725.0437
0.2012
43
A
2936.5341
2.5198
44
B
2951.3072
61.2293
45
B
3043.5789
32.1960
46
A
3046.1207
25.6718
47
A
3105.4416
0.1501
48
B
3106.3190
64.4297
49
B
3118.6569
25.6847
50
A
3128.5097
38.5345
51
B
3159.1556
8.2636
52
A
3163.2618
1.7945
53
B
3181.6872
50.0895
54
A
3194.3633
34.1037
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG