WebMO Job Summary
535856: C6H12 2,3-dimethylbut-1-ene, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
12
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-235.851884383 Hartree
ZPE
0.165871 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.678218 Hartree
Enthalpy
-235.677273 Hartree
Free Energy
-235.717568 Hartree
C
v
28.350 cal/mol-K
Entropy
84.807 cal/mol-K
Dipole Moment
0.5007 Debye
Server
batch (548909)
CPU time
1780 sec
Geometry Sequence Energies
Step
Energy
0
-235.843511802
1
-235.848763062
2
-235.851384637
3
-235.851809845
4
-235.851852012
5
-235.851875221
6
-235.851881053
7
-235.851883896
8
-235.851884383
9
-235.851884383
10
-235.851884383
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.50537
0.15028296676
b
2.85030
0.09507577405
c
2.07247
0.06913015804
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.3437
0.0692
2
A
176.3473
0.2585
3
A
222.8242
0.1212
4
A
264.1752
0.0792
5
A
284.7180
0.0548
6
A
308.5355
0.4147
7
A
356.1044
0.1796
8
A
431.1405
0.3233
9
A
498.4874
2.2149
10
A
558.6474
3.3264
11
A
722.2869
0.0376
12
A
755.9718
0.6990
13
A
900.7884
1.2243
14
A
923.6211
37.2746
15
A
940.1506
1.5090
16
A
972.7331
0.5149
17
A
976.3099
0.0815
18
A
1028.0822
2.2492
19
A
1076.3350
0.8375
20
A
1134.2408
1.2810
21
A
1143.2229
5.0807
22
A
1196.1032
5.0255
23
A
1274.2146
5.6467
24
A
1347.8416
1.9101
25
A
1396.4712
1.5663
26
A
1424.7839
2.3508
27
A
1441.2105
2.0082
28
A
1443.0369
5.3368
29
A
1474.5799
0.7741
30
A
1509.6265
6.0211
31
A
1519.0433
3.5002
32
A
1522.1807
6.3170
33
A
1529.7037
6.7815
34
A
1536.7213
6.0641
35
A
1544.5922
3.1367
36
A
1731.4305
13.1284
37
A
2995.4538
24.7024
38
A
3033.0098
28.2218
39
A
3044.6196
28.2126
40
A
3049.1285
20.5438
41
A
3080.1177
27.8782
42
A
3107.3881
2.4426
43
A
3113.9067
65.9740
44
A
3120.7032
23.3318
45
A
3121.8581
45.1015
46
A
3125.5334
25.2428
47
A
3165.4186
11.8429
48
A
3242.2182
18.6224
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.