WebMO Job Summary
514811: C6H14 2-methylpentane 1, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-237.084739902 Hartree
ZPE
0.189734 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.886685 Hartree
Enthalpy
-236.885741 Hartree
Free Energy
-236.927177 Hartree
C
v
29.718 cal/mol-K
Entropy
87.210 cal/mol-K
Dipole Moment
0.0865 Debye
Server
batch (527851)
CPU time
1526.2 sec
Geometry Sequence Energies
Step
Energy
0
-237.082545706
1
-237.084584003
2
-237.084731064
3
-237.084738235
4
-237.084739785
5
-237.084739902
6
-237.084739902
7
-237.084739902
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.58786
0.21974735602
b
1.69117
0.05641135909
c
1.45505
0.04853524367
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
75.0648
0.0050
2
A
110.8972
0.0136
3
A
180.5629
0.0187
4
A
227.9657
0.0125
5
A
248.1755
0.0028
6
A
258.0244
0.0033
7
A
320.4560
0.0096
8
A
377.1769
0.1262
9
A
442.5485
0.2091
10
A
447.6496
0.0246
11
A
751.1636
2.5683
12
A
820.6407
0.4785
13
A
872.4448
1.0131
14
A
906.9377
0.5872
15
A
939.4515
1.5612
16
A
971.0362
1.8708
17
A
977.5198
0.9099
18
A
1035.6394
0.2311
19
A
1056.5297
0.2556
20
A
1089.4549
0.5242
21
A
1177.7666
2.1530
22
A
1204.9164
3.3155
23
A
1217.4320
0.2907
24
A
1286.2249
2.4292
25
A
1317.0397
3.3031
26
A
1344.9775
0.4058
27
A
1375.6733
0.9818
28
A
1389.1792
3.5140
29
A
1419.2562
1.8782
30
A
1429.3856
4.1341
31
A
1440.8732
1.5794
32
A
1448.9912
3.2178
33
A
1509.5570
0.0859
34
A
1520.3017
0.6031
35
A
1523.2247
1.2443
36
A
1526.3533
0.9828
37
A
1529.7854
7.4662
38
A
1535.5268
2.2037
39
A
1538.8863
2.6865
40
A
1542.6268
9.5851
41
A
3000.6287
6.6649
42
A
3008.1468
23.9711
43
A
3027.8542
32.5969
44
A
3033.9381
33.8750
45
A
3039.1462
37.8037
46
A
3039.7400
25.2222
47
A
3040.7336
17.4551
48
A
3068.8816
32.8459
49
A
3095.9912
5.0994
50
A
3102.0520
52.3393
51
A
3105.5693
77.3100
52
A
3107.0601
57.7293
53
A
3109.7743
39.5021
54
A
3116.6434
47.1951
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG