WebMO Job Summary
199644: C8H14 4-octyne C2, Optimize + Vib Freq - Gaussian
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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
8
H
14
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-313.331712716 Hartree
ZPE
0.197966 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-313.123086 Hartree
Enthalpy
-313.122142 Hartree
Free Energy
-313.171992 Hartree
C
v
36.553 cal/mol-K
Entropy
104.919 cal/mol-K
Dipole Moment
0.2058 Debye
Server
class (200694)
CPU time
2295.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-313.331712716
1
-313.331712716
2
-313.331712716
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.08672
0.30310035351
b
0.52815
0.01761718769
c
0.52350
0.01746208038
Partial Charges
Atom
Symbol
Charge
1
C
-0.469845
2
C
0.170623
3
C
0.170622
4
C
-0.469845
5
C
-0.016135
6
C
-0.504309
7
H
0.118246
8
H
0.113679
9
H
0.113535
10
H
0.107904
11
H
0.108405
12
H
0.128942
13
H
0.128955
14
C
-0.016135
15
C
-0.504309
16
H
0.113535
17
H
0.118246
18
H
0.113679
19
H
0.107904
20
H
0.108405
21
H
0.128942
22
H
0.128955
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
8.6602
0.0381
2
A
63.7974
0.4538
3
A
64.2395
0.5943
4
A
117.5360
0.8193
5
A
122.1296
0.7421
6
A
236.2079
0.1580
7
A
236.2311
0.0611
8
A
279.1005
6.3700
9
A
294.3105
0.7286
10
A
298.4919
5.8612
11
A
380.0406
0.2340
12
A
483.5106
0.7309
13
A
527.4770
1.9228
14
A
745.4313
1.6525
15
A
745.8012
2.4503
16
A
788.4109
0.2461
17
A
875.4853
0.2677
18
A
877.5167
0.6326
19
A
885.0492
3.5216
20
A
899.8738
2.3634
21
A
1030.0043
2.7624
22
A
1035.9804
0.0480
23
A
1108.5429
0.3060
24
A
1108.7980
3.5607
25
A
1122.6953
0.2272
26
A
1129.7601
0.0014
27
A
1152.4277
0.7055
28
A
1261.9646
0.0519
29
A
1263.5321
0.0462
30
A
1308.6864
0.0021
31
A
1312.7059
26.2619
32
A
1325.7914
0.0264
33
A
1326.2257
0.0425
34
A
1381.1002
0.6793
35
A
1384.4816
2.8559
36
A
1414.8804
0.0840
37
A
1414.9162
4.5215
38
A
1477.1150
2.9489
39
A
1477.5418
0.8592
40
A
1494.3409
0.0982
41
A
1494.4939
1.5041
42
A
1499.4782
6.3139
43
A
1499.4884
9.7035
44
A
1508.9533
5.4800
45
A
1509.0254
9.1408
46
A
2331.8049
0.0288
47
A
3002.1558
32.3461
48
A
3002.2541
6.3766
49
A
3018.3088
61.8192
50
A
3018.5127
0.0536
51
A
3022.8867
5.8217
52
A
3023.4671
3.7387
53
A
3030.2574
14.2242
54
A
3030.2575
50.6877
55
A
3055.6667
1.2495
56
A
3055.6821
1.7353
57
A
3081.6236
48.3242
58
A
3081.6988
73.5962
59
A
3085.0864
46.2392
60
A
3085.1215
29.5344
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945