WebMO Job Summary
509365: C7H13(+1) 1-methylcyclohexene tertiary cation, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
CS
Basis
6-31G(d)
RB3LYP Energy
-274.302334639 Hartree
ZPE
0.186048 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.108917 Hartree
Enthalpy
-274.107973 Hartree
Free Energy
-274.147326 Hartree
C
v
28.583 cal/mol-K
Entropy
82.825 cal/mol-K
Dipole Moment
1.8650 Debye
Server
batch (522405)
CPU time
1160.2 sec
Geometry Sequence Energies
Step
Energy
0
-274.280960011
1
-274.296672143
2
-274.298518507
3
-274.298811442
4
-274.299555544
5
-274.300728507
6
-274.302147081
7
-274.301826825
8
-274.302288254
9
-274.302334210
10
-274.302334639
11
-274.302334639
12
-274.302334639
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.77158
0.12580636702
b
2.48459
0.08287700153
c
1.83738
0.06128839972
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
117.2802
3.2360
2
A"
142.5303
0.0454
3
A"
174.6588
2.7068
4
A'
299.0148
1.7700
5
A"
368.3774
10.5101
6
A"
417.2840
0.7977
7
A'
436.2503
1.2950
8
A'
510.1385
1.3692
9
A'
583.5977
11.4511
10
A"
738.6491
37.7998
11
A'
784.1448
12.9600
12
A'
805.1256
8.5859
13
A"
827.2635
1.9104
14
A'
858.0232
0.4222
15
A'
922.8590
35.3217
16
A"
961.8385
0.8616
17
A'
968.8228
22.4288
18
A"
999.4954
14.4977
19
A'
1024.8314
56.9572
20
A'
1045.7791
37.4480
21
A"
1046.2673
19.2688
22
A"
1100.4281
1.5806
23
A"
1104.4847
25.4239
24
A'
1185.1478
5.3617
25
A'
1232.0250
52.3287
26
A"
1251.6789
0.8105
27
A"
1270.6059
21.2072
28
A'
1300.4688
30.2648
29
A"
1317.5003
8.1321
30
A'
1343.0230
16.9234
31
A'
1382.0596
55.4385
32
A"
1389.2454
11.3650
33
A"
1403.4988
3.7560
34
A'
1422.4703
47.2387
35
A"
1456.7274
4.0498
36
A'
1502.7483
11.6301
37
A"
1508.4914
2.7962
38
A'
1513.6053
15.6686
39
A'
1527.1467
10.4643
40
A"
1531.3994
16.8692
41
A'
1551.6483
11.4469
42
A'
2976.0323
64.9852
43
A'
3060.9594
2.8156
44
A'
3078.6942
6.5085
45
A"
3080.5865
2.9132
46
A"
3084.2459
1.4667
47
A'
3092.3553
0.2974
48
A'
3100.6015
1.4859
49
A'
3103.5867
9.5984
50
A"
3136.2375
0.1857
51
A'
3137.7950
7.1068
52
A"
3159.2713
1.5761
53
A'
3162.2799
0.9405
54
A"
3166.1804
0.0558
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN