WebMO Job Summary
556345: C8H16Cl(+1) cyclized cation, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
16
Cl(1+)
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-774.500381368 Hartree
ZPE
0.225811 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-774.263213 Hartree
Enthalpy
-774.262269 Hartree
Free Energy
-774.309511 Hartree
C
v
43.381 cal/mol-K
Entropy
99.429 cal/mol-K
Dipole Moment
2.1132 Debye
Server
batch (569408)
CPU time
3269.1 sec
Geometry Sequence Energies
Step
Energy
0
-774.471496919
1
-774.489951460
2
-774.497288960
3
-774.499743408
4
-774.500292550
5
-774.500374782
6
-774.500380951
7
-774.500381368
8
-774.500381368
9
-774.500381368
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.12237
0.07079464287
b
0.99758
0.03327568701
c
0.97621
0.03256286054
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
61.8769
3.0888
2
B
164.7678
304.1910
3
A
185.0824
1.3346
4
A
208.8794
19.6140
5
A
237.9242
0.7647
6
B
241.2188
1.6493
7
A
257.6839
1.7518
8
B
263.0227
8.5722
9
A
279.6427
0.0215
10
B
288.7360
1.0343
11
A
313.1563
15.0652
12
B
362.8236
2.6941
13
A
396.8535
12.9897
14
B
402.1994
9.9364
15
B
420.9890
16.2782
16
A
434.2909
29.1262
17
A
471.7503
17.4543
18
B
567.9841
10.3234
19
B
744.3328
14.1490
20
A
768.2431
24.9559
21
A
910.3383
0.3358
22
B
913.3287
9.9649
23
A
934.9860
2.5236
24
B
936.8024
2.6080
25
B
964.5436
56.5186
26
A
1007.3048
1.3650
27
B
1030.2350
1.0602
28
A
1035.6500
14.3240
29
A
1052.0781
0.6900
30
B
1097.2110
193.5739
31
A
1112.8690
58.6821
32
B
1145.5047
54.9517
33
A
1244.4931
2.8079
34
B
1258.8422
13.7063
35
A
1264.7252
27.3020
36
A
1293.8830
7.3578
37
B
1317.6622
50.3042
38
B
1373.3865
30.8596
39
A
1413.7229
0.9471
40
A
1429.5056
0.7441
41
B
1430.3986
50.5332
42
A
1445.2265
1.0430
43
B
1446.5893
20.0949
44
B
1483.4722
0.2048
45
A
1486.2545
0.2827
46
B
1496.3781
1.2319
47
A
1502.0514
1.6806
48
B
1504.0782
15.2158
49
A
1507.1523
2.1359
50
A
1511.2229
29.6060
51
B
1513.1650
21.3974
52
B
1527.0445
8.3536
53
A
1527.4933
10.1941
54
A
3060.0007
0.0003
55
B
3060.1501
0.8384
56
A
3066.8010
0.1757
57
B
3067.2341
3.0595
58
B
3080.1249
8.9483
59
A
3084.8720
1.9211
60
A
3123.5463
1.5204
61
B
3135.8501
4.1987
62
A
3136.1280
5.1118
63
B
3138.2042
21.8408
64
B
3142.2227
15.7144
65
A
3142.2767
5.1464
66
A
3172.2706
2.8074
67
B
3172.3404
17.4630
68
B
3174.2548
15.2961
69
A
3174.3800
9.7709
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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