WebMO Job Summary
241367: C6H14 n-hexane c2h, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
14
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-237.159412016 Hartree
ZPE
0.188013 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.962940 Hartree
Enthalpy
-236.961996 Hartree
Free Energy
-237.003426 Hartree
C
v
29.439 cal/mol-K
Entropy
87.196 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (242270)
CPU time
811 sec
Geometry Sequence Energies
Step
Energy (au)
0
-237.159412016
1
-237.159412016
2
-237.159412016
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
14.67058
0.48935787437
b
1.12916
0.03766472337
c
1.09062
0.03637916735
Partial Charges
Atom
Symbol
Charge
1
C
-0.543164
2
C
-0.071163
3
C
-0.120157
4
C
-0.120157
5
C
-0.071163
6
C
-0.543164
7
H
0.113724
8
H
0.112569
9
H
0.112569
10
H
0.097710
11
H
0.097710
12
H
0.100101
13
H
0.100101
14
H
0.100101
15
H
0.100101
16
H
0.097710
17
H
0.097710
18
H
0.113724
19
H
0.112569
20
H
0.112569
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
72.4928
0.0161
2
AU
98.3202
0.0013
3
BU
130.2936
0.0028
4
BG
147.5313
0.0000
5
BG
237.0207
0.0000
6
AU
248.2092
0.0003
7
AG
296.3544
0.0000
8
AG
365.1604
0.0000
9
BU
465.7982
0.0758
10
AU
733.0295
3.9047
11
BG
748.2303
0.0000
12
AU
809.7624
1.0468
13
BU
886.4524
2.6561
14
AG
907.3676
0.0000
15
BG
910.4303
0.0000
16
AG
1006.0582
0.0000
17
AU
1016.5396
0.3209
18
BU
1047.1593
0.0869
19
AG
1062.7262
0.0000
20
BU
1075.6595
4.3183
21
AG
1158.6979
0.0000
22
BG
1208.3373
0.0000
23
AU
1254.4495
0.0118
24
BU
1277.1037
2.2442
25
BG
1310.1071
0.0000
26
BG
1332.5116
0.0000
27
AU
1337.4835
0.8194
28
AG
1344.4338
0.0000
29
BU
1389.9188
2.2268
30
AG
1398.6041
0.0000
31
BU
1413.3266
4.9558
32
AG
1416.1362
0.0000
33
AG
1486.1108
0.0000
34
BU
1486.7357
0.5523
35
AG
1493.0100
0.0000
36
AU
1499.6856
15.6294
37
BU
1499.7392
2.5225
38
BG
1499.8961
0.0000
39
AG
1508.4500
0.0000
40
BU
1515.0069
11.7699
41
AG
2988.9800
0.0000
42
BU
2992.4067
5.9406
43
AG
3003.6671
0.0000
44
BG
3004.1736
0.0000
45
BU
3008.2949
100.5851
46
AU
3015.1836
0.0777
47
BU
3017.2629
97.9040
48
AG
3017.4056
0.0000
49
BG
3031.5942
0.0000
50
AU
3045.1477
68.6553
51
BG
3075.0335
0.0000
52
AU
3075.8514
135.4448
53
AG
3079.5010
0.0000
54
BU
3079.5241
86.9963
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON