WebMO Job Summary
509366: C7H13(+1) 1-methylcyclohexene secondary cation, 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
7
H
13
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-274.283126855 Hartree
ZPE
0.185926 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.089639 Hartree
Enthalpy
-274.088695 Hartree
Free Energy
-274.128298 Hartree
C
v
29.215 cal/mol-K
Entropy
83.354 cal/mol-K
Dipole Moment
0.8219 Debye
Server
batch (522406)
CPU time
2804.3 sec
Geometry Sequence Energies
Step
Energy
0
-274.258149388
1
-274.272709167
2
-274.274315334
3
-274.273080609
4
-274.275283462
5
-274.276060940
6
-274.272426548
7
-274.280844735
8
-274.281710848
9
-274.282608644
10
-274.282662499
11
-274.282865655
12
-274.282966978
13
-274.283029114
14
-274.283083719
15
-274.283112179
16
-274.283126049
17
-274.283126661
18
-274.283126855
19
-274.283126855
20
-274.283126855
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.66308
0.15554360610
b
2.09724
0.06995639630
c
1.60983
0.05369814874
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
110.1374
20.1684
2
A
197.3447
2.0517
3
A
204.8477
38.6276
4
A
275.0360
0.3933
5
A
296.8464
0.7003
6
A
326.4921
0.4338
7
A
425.8900
0.8165
8
A
481.6296
0.9880
9
A
533.7119
5.9464
10
A
588.7893
41.7222
11
A
758.6015
38.1798
12
A
812.8543
5.8613
13
A
869.3028
10.2964
14
A
900.4679
2.5397
15
A
915.1350
30.7956
16
A
945.8036
8.9576
17
A
999.7756
0.7401
18
A
1008.4312
57.3933
19
A
1022.3652
5.4933
20
A
1059.7696
3.6144
21
A
1069.0584
1.3410
22
A
1114.8141
4.9796
23
A
1150.9242
4.8317
24
A
1184.2468
0.9597
25
A
1227.5648
4.7346
26
A
1239.2714
17.3331
27
A
1243.9755
8.5576
28
A
1287.2199
2.7435
29
A
1295.0458
21.1036
30
A
1310.9326
2.4069
31
A
1355.8348
2.1725
32
A
1370.6678
0.1341
33
A
1398.1453
0.5286
34
A
1451.4835
4.6738
35
A
1491.5414
5.5194
36
A
1499.1027
14.1771
37
A
1507.3322
1.7079
38
A
1518.3301
2.8913
39
A
1524.1654
23.5778
40
A
1534.7622
9.8475
41
A
1567.7798
24.1921
42
A
3062.2850
2.2063
43
A
3071.0639
2.3321
44
A
3083.8374
2.6040
45
A
3088.4366
5.1987
46
A
3092.4451
1.3425
47
A
3105.8035
9.2844
48
A
3122.5404
2.0023
49
A
3140.8644
5.2902
50
A
3145.9558
1.1281
51
A
3147.0535
6.1686
52
A
3152.8234
1.8955
53
A
3154.7453
1.3380
54
A
3168.7259
0.7015
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES"