WebMO Job Summary
359143: Hexane (C6H14), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
14
Symmetry
C2H
Basis
6-31G(d)
RHF Energy
-235.367009212 Hartree
MP2 Energy
-236.15743477089 Hartree
ZPE
0.194624 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.954568 Hartree
Enthalpy
-235.953623 Hartree
Free Energy
-235.994570 Hartree
C
v
28.499 cal/mol-K
Entropy
86.180 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (368862)
CPU time
422.1 sec
Geometry Sequence Energies
Step
Energy
0
-235.360542107
1
-235.367139304
2
-235.367026253
3
-235.367009212
4
-235.367009212
5
-235.367009212
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
14.60459
0.48715668491
b
1.13975
0.03801796775
c
1.10039
0.03670505947
Partial Charges
Atom
Symbol
Charge
1
C
-0.476058
2
C
-0.299582
3
C
-0.298450
4
C
-0.298450
5
C
-0.299582
6
C
-0.476058
7
H
0.160077
8
H
0.155164
9
H
0.155164
10
H
0.152050
11
H
0.152050
12
H
0.149792
13
H
0.149792
14
H
0.149792
15
H
0.149792
16
H
0.152050
17
H
0.152050
18
H
0.155164
19
H
0.155164
20
H
0.160077
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
AU
77.1507
0.0058
2
AU
103.1382
0.0001
3
BU
134.8028
0.0108
4
BG
155.5636
0.0000
5
BG
254.5876
0.0000
6
AU
265.9387
0.0007
7
AG
304.7984
0.0000
8
AG
377.0361
0.0000
9
BU
477.4182
0.0795
10
AU
747.5872
4.7785
11
BG
767.0625
0.0000
12
AU
834.2835
1.2844
13
BU
926.6427
3.4967
14
BG
938.2708
0.0000
15
AG
938.3658
0.0000
16
AU
1043.5925
0.4383
17
AG
1061.3529
0.0000
18
BU
1098.4526
2.2972
19
BU
1118.0061
4.3575
20
AG
1119.6729
0.0000
21
AG
1199.7769
0.0000
22
BG
1256.4765
0.0000
23
AU
1298.2608
0.0068
24
BU
1303.1353
1.6607
25
BG
1350.7932
0.0000
26
BG
1368.1342
0.0000
27
AU
1376.8799
0.9471
28
AG
1377.6562
0.0000
29
BU
1435.0048
1.3065
30
AG
1457.5520
0.0000
31
BU
1470.9917
6.0000
32
AG
1471.2818
0.0000
33
AG
1549.7162
0.0000
34
BU
1550.3480
0.4789
35
AG
1556.7005
0.0000
36
BU
1563.2730
1.7230
37
AU
1564.6166
13.6029
38
BG
1564.8242
0.0000
39
AG
1571.6814
0.0000
40
BU
1576.2329
7.9524
41
AG
3073.8261
0.0000
42
BU
3078.3201
12.0643
43
AG
3091.1329
0.0000
44
BU
3093.5131
77.9311
45
BU
3100.0430
62.4323
46
AG
3100.2062
0.0000
47
BG
3113.7102
0.0000
48
AU
3125.2152
0.6726
49
BG
3140.7368
0.0000
50
AU
3149.8182
76.7479
51
BG
3188.4576
0.0000
52
AU
3188.7167
84.9836
53
BU
3189.6496
62.2742
54
AG
3189.6735
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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