WebMO Job Summary
236689: C6H14 n-hexane eclipsed conformer, Transition State Optimization - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq
Method
B3LYP
Stoichiometry
C
6
H
14
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-237.154501398 Hartree
ZPE
0.188011 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.958854 Hartree
Enthalpy
-236.957910 Hartree
Free Energy
-236.998142 Hartree
C
v
27.399 cal/mol-K
Entropy
84.675 cal/mol-K
Dipole Moment
0.0774 Debye
Server
class (237614)
CPU time
2742 sec
Geometry Sequence Energies
Step
Energy (au)
0
-237.149393154
1
-237.153733908
2
-237.154385726
3
-237.154494988
4
-237.154500243
5
-237.154491825
6
-237.154501624
7
-237.154501483
8
-237.154501246
9
-237.154501398
10
-237.154501398
11
-237.154501398
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
11.28436
0.37640573333
b
1.17171
0.03908403860
c
1.16518
0.03886622124
Partial Charges
Atom
Symbol
Charge
1
C
-0.471832
2
C
-0.098613
3
C
-0.141896
4
C
-0.090896
5
C
-0.110163
6
C
-0.525292
7
H
0.113395
8
H
0.112842
9
H
0.112506
10
H
0.097419
11
H
0.097969
12
H
0.097778
13
H
0.100267
14
H
0.094621
15
H
0.092619
16
H
0.090990
17
H
0.091571
18
H
0.111111
19
H
0.110862
20
H
0.114743
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-109.3022
0.0114
2
A
98.1392
0.0012
3
A
101.8862
0.0050
4
A
158.7824
0.0087
5
A
241.8674
0.0002
6
A
259.3739
0.0027
7
A
327.8962
0.0154
8
A
397.0717
0.0261
9
A
435.1580
0.0275
10
A
726.9348
3.1073
11
A
758.7413
1.0379
12
A
797.7269
0.9154
13
A
878.3106
1.7059
14
A
904.0751
0.8639
15
A
928.1505
0.3688
16
A
991.7539
0.0842
17
A
1033.9394
0.2849
18
A
1048.1944
0.0828
19
A
1071.3518
1.8460
20
A
1085.1732
1.5156
21
A
1159.1810
0.1296
22
A
1182.2159
0.2120
23
A
1250.6237
0.0799
24
A
1281.5311
1.3733
25
A
1313.9006
1.6680
26
A
1321.8210
0.5019
27
A
1336.2943
0.0384
28
A
1356.0753
1.1632
29
A
1382.6912
2.0990
30
A
1395.5539
0.4125
31
A
1412.6031
3.4235
32
A
1415.0571
1.6631
33
A
1486.6016
0.0497
34
A
1490.2955
1.1381
35
A
1495.1574
0.0704
36
A
1499.8405
7.7915
37
A
1500.5623
7.2162
38
A
1503.8307
1.6416
39
A
1509.0111
3.3549
40
A
1513.3381
9.0997
41
A
2989.0215
5.1125
42
A
3001.2236
2.8463
43
A
3005.9783
9.7086
44
A
3009.3781
46.2129
45
A
3014.6685
18.2177
46
A
3015.8792
43.8360
47
A
3017.4976
51.7235
48
A
3026.3353
3.6418
49
A
3038.2904
17.7973
50
A
3049.4045
59.7968
51
A
3075.0904
37.4986
52
A
3076.0464
92.9507
53
A
3077.8894
52.2577
54
A
3079.8165
44.3212
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.