WebMO Job Summary
324177: hex-5-en-1-ol, 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
12
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-311.051703713 Hartree
ZPE
0.171109 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-310.871606 Hartree
Enthalpy
-310.870662 Hartree
Free Energy
-310.914801 Hartree
C
v
30.877 cal/mol-K
Entropy
92.898 cal/mol-K
Dipole Moment
1.5204 Debye
Server
batch (331930)
CPU time
543.1 sec
Geometry Sequence Energies
Step
Energy
0
-311.038029924
1
-311.050622011
2
-311.051600984
3
-311.051698965
4
-311.051702848
5
-311.051703513
6
-311.051703713
7
-311.051703713
8
-311.051703713
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.65487
0.42212102614
b
0.77330
0.02579451148
c
0.76351
0.02546795223
Partial Charges
Atom
Symbol
Charge
1
C
-0.027614
2
C
-0.260063
3
C
-0.263491
4
C
-0.299315
5
C
-0.041608
6
C
-0.341583
7
H
0.133989
8
H
0.137009
9
H
0.122049
10
H
0.138564
11
H
0.142300
12
H
0.130097
13
H
0.138607
14
H
0.145273
15
H
0.144440
16
O
-0.619864
17
H
0.390148
18
H
0.116057
19
H
0.115004
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
60.3342
0.1638
2
A
73.5401
4.1547
3
A
111.0671
2.0643
4
A
134.3103
0.5712
5
A
153.6030
2.0670
6
A
283.6703
120.3863
7
A
288.5602
6.9090
8
A
328.5632
0.2504
9
A
448.7548
0.0860
10
A
475.9259
12.0909
11
A
657.5435
10.7675
12
A
753.6488
1.6096
13
A
811.6032
1.1064
14
A
928.5572
1.8798
15
A
937.2118
29.5018
16
A
941.5378
8.5544
17
A
1014.5973
1.3426
18
A
1032.1037
25.8673
19
A
1038.1172
23.6205
20
A
1062.1045
8.4872
21
A
1070.1824
26.0517
22
A
1092.9289
37.2546
23
A
1197.0002
1.2472
24
A
1226.5347
5.1595
25
A
1239.9360
25.3825
26
A
1295.9896
0.3498
27
A
1298.9170
24.7970
28
A
1331.9421
1.9822
29
A
1334.8405
2.8897
30
A
1345.0860
1.0357
31
A
1363.9352
10.5918
32
A
1413.5998
0.5720
33
A
1475.1234
1.3939
34
A
1480.4686
10.5634
35
A
1511.2693
1.7155
36
A
1521.6951
0.0572
37
A
1536.0760
3.5520
38
A
1559.0774
3.5150
39
A
1733.5859
9.1959
40
A
2975.1956
56.2535
41
A
2999.7983
61.3015
42
A
3012.6333
14.1917
43
A
3023.8200
29.5075
44
A
3043.4628
36.1771
45
A
3052.3836
17.9289
46
A
3069.4490
7.6674
47
A
3090.8326
84.3012
48
A
3134.3116
30.9128
49
A
3155.7132
7.2173
50
A
3233.6342
23.1215
51
A
3753.3576
10.0105
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY