WebMO Job Summary
557313: C7H13(+1) R 3-methylcyclohexylium, 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
13
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.436523031 Hartree
ZPE
0.182290 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.246725 Hartree
Enthalpy
-274.245781 Hartree
Free Energy
-274.285159 Hartree
C
v
29.364 cal/mol-K
Entropy
82.879 cal/mol-K
Dipole Moment
5.8885 Debye
Server
batch (570376)
CPU time
15084.3 sec
Geometry Sequence Energies
Step
Energy
0
-274.414136592
1
-274.429838458
2
-274.431452632
3
-274.430301125
4
-274.432799796
5
-274.434175254
6
-274.435068932
7
-274.435863917
8
-274.436376942
9
-274.436267521
10
-274.436506030
11
-274.436519176
12
-274.436522619
13
-274.436523031
14
-274.436523031
15
-274.436523031
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.38728
0.14634390836
b
2.23123
0.07442582161
c
1.60308
0.05347299297
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
130.9999
2.2857
2
A
192.6732
2.9315
3
A
239.2460
1.7976
4
A
253.2378
0.9362
5
A
303.5617
3.8918
6
A
353.5923
8.9580
7
A
419.3628
10.1229
8
A
452.5569
6.1454
9
A
535.8126
11.1219
10
A
640.4857
13.8247
11
A
740.6723
5.4873
12
A
777.9039
8.0683
13
A
849.1137
29.6239
14
A
881.5868
8.0026
15
A
929.8726
9.4035
16
A
950.5474
8.9436
17
A
965.5196
16.2319
18
A
991.3974
3.4201
19
A
1015.9731
66.3506
20
A
1047.4269
13.2873
21
A
1095.9692
0.8714
22
A
1111.7399
73.4849
23
A
1143.1067
3.5357
24
A
1167.6402
56.6467
25
A
1244.2038
29.1255
26
A
1246.9970
51.7392
27
A
1257.4590
7.1816
28
A
1283.3948
186.3618
29
A
1308.5820
14.5808
30
A
1340.4895
1.6960
31
A
1353.0303
1.0805
32
A
1368.4234
5.8665
33
A
1375.3306
9.6080
34
A
1400.7693
1.4002
35
A
1414.1183
8.7278
36
A
1426.0513
3.1294
37
A
1477.9632
21.0410
38
A
1487.8735
15.1416
39
A
1493.0489
9.9895
40
A
1496.1429
15.9467
41
A
1498.9654
28.9343
42
A
2842.4611
132.7747
43
A
2858.3192
53.0877
44
A
3009.7049
9.0784
45
A
3014.7066
40.6917
46
A
3019.6322
15.5593
47
A
3022.0805
14.3734
48
A
3028.0338
49.1135
49
A
3048.2590
21.3278
50
A
3077.3372
27.6615
51
A
3083.1405
55.8579
52
A
3095.0676
24.7448
53
A
3096.4944
38.9430
54
A
3158.0321
0.2663
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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