WebMO Job Summary
557456: C7H13(+1) 1-methylcyclohexylium Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.456596745 Hartree
ZPE
0.182919 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.266188 Hartree
Enthalpy
-274.265244 Hartree
Free Energy
-274.304855 Hartree
C
v
29.120 cal/mol-K
Entropy
83.368 cal/mol-K
Dipole Moment
4.0020 Debye
Server
batch (570519)
CPU time
4329.2 sec
Geometry Sequence Energies
Step
Energy
0
-274.456596745
1
-274.456596745
2
-274.456596745
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.30088
0.14346191458
b
2.24804
0.07498654286
c
1.60012
0.05337425800
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
102.2033
1.1392
2
A"
134.3769
0.1285
3
A"
222.5408
3.7843
4
A'
296.4821
0.1839
5
A"
353.3474
0.0507
6
A'
396.9828
3.6487
7
A'
445.0138
6.7255
8
A"
445.2788
0.6041
9
A'
604.6664
1.6040
10
A"
614.6094
25.8704
11
A'
717.5301
0.0410
12
A'
800.1618
3.6848
13
A"
858.3997
4.5111
14
A'
859.8770
3.9799
15
A"
893.8436
10.6139
16
A'
901.5316
84.0398
17
A'
963.3817
3.2955
18
A"
999.2663
9.7735
19
A'
1037.8201
17.6245
20
A"
1044.2971
4.9249
21
A"
1086.7896
0.0002
22
A'
1107.4804
50.3555
23
A'
1184.7956
18.7062
24
A"
1186.5091
13.9722
25
A'
1240.3646
8.7921
26
A"
1245.4833
11.3005
27
A"
1290.9534
152.9506
28
A'
1305.0254
2.8998
29
A'
1347.8313
58.1469
30
A"
1355.9228
7.9687
31
A"
1359.9441
61.1920
32
A'
1361.3151
25.8414
33
A"
1377.4677
7.6723
34
A'
1386.8792
40.3263
35
A"
1398.4590
2.1245
36
A"
1438.3947
2.0029
37
A'
1452.5539
41.3898
38
A'
1489.1936
8.5950
39
A"
1494.0766
13.9002
40
A'
1495.0600
23.2838
41
A'
1505.2056
9.2026
42
A"
2886.3236
83.9336
43
A'
2901.9732
60.2415
44
A'
2955.5777
61.7074
45
A'
3021.1224
24.1977
46
A"
3040.7275
21.1779
47
A'
3044.5376
40.6643
48
A"
3070.7518
0.8489
49
A'
3072.3448
15.8093
50
A'
3078.6330
39.6471
51
A'
3081.5049
0.9397
52
A"
3093.3228
29.8743
53
A'
3095.1914
30.5907
54
A"
3148.8197
0.0848
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.)