WebMO Job Summary
611644: C6H12 4-methyl-1-pentene, 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
-235.848192803 Hartree
ZPE
0.165968 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.674442 Hartree
Enthalpy
-235.673498 Hartree
Free Energy
-235.713894 Hartree
C
v
27.854 cal/mol-K
Entropy
85.022 cal/mol-K
Dipole Moment
0.3116 Debye
Server
batch (624926)
CPU time
1482.4 sec
Geometry Sequence Energies
Step
Energy
0
-235.845602533
1
-235.848082881
2
-235.848155538
3
-235.848181765
4
-235.848189114
5
-235.848192111
6
-235.848192803
7
-235.848192803
8
-235.848192803
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.59650
0.22003555540
b
1.91122
0.06375143700
c
1.62327
0.05414645888
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
69.1692
0.0399
2
A
98.7887
0.0628
3
A
226.1779
0.0621
4
A
245.4563
0.0357
5
A
252.8958
0.0167
6
A
342.0821
0.0547
7
A
393.5747
0.9588
8
A
422.4297
0.2824
9
A
455.0910
1.1307
10
A
645.6734
6.3300
11
A
824.5725
2.6611
12
A
890.4890
7.0364
13
A
926.7061
0.7224
14
A
939.3585
33.6607
15
A
942.3538
1.3030
16
A
973.0738
0.3416
17
A
989.6193
0.5518
18
A
1038.4359
10.5928
19
A
1067.7539
2.6458
20
A
1149.4263
0.3564
21
A
1194.5838
8.5696
22
A
1206.4252
0.9357
23
A
1287.0310
1.4748
24
A
1321.6738
3.3773
25
A
1341.4681
0.9221
26
A
1382.6552
4.8404
27
A
1388.4630
1.6022
28
A
1430.0122
5.2201
29
A
1448.1399
3.6792
30
A
1475.0753
1.8115
31
A
1509.3417
2.0506
32
A
1520.0167
0.4449
33
A
1524.5037
3.2550
34
A
1534.5912
1.9394
35
A
1541.4414
10.6007
36
A
1730.5370
7.9364
37
A
3003.1404
16.8828
38
A
3024.0049
20.7613
39
A
3034.4724
28.9847
40
A
3040.4936
33.3884
41
A
3062.7150
21.7782
42
A
3097.0918
6.2610
43
A
3103.5222
67.6311
44
A
3108.3234
44.2090
45
A
3115.8301
39.0471
46
A
3146.2498
26.9632
47
A
3155.3048
6.9111
48
A
3231.4747
23.4725
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS