WebMO Job Summary
557404: C7H13(+1) methylcyclohexylium TS1-2 chair, Transition State Optimization & - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry
C
7
H
13
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.431294606 Hartree
ZPE
0.183200 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.241066 Hartree
Enthalpy
-274.240121 Hartree
Free Energy
-274.278831 Hartree
C
v
27.435 cal/mol-K
Entropy
81.471 cal/mol-K
Dipole Moment
2.8218 Debye
Server
batch (570467)
CPU time
34292 sec
Geometry Sequence Energies
Step
Energy
0
-274.427990265
1
-274.430218014
2
-274.431006047
3
-274.431280456
4
-274.431294606
5
-274.431294606
6
-274.431294606
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.37853
0.14605203977
b
2.19279
0.07314360123
c
1.59398
0.05316944965
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-327.5861
140.9596
2
A
106.3637
0.5651
3
A
182.8184
0.2171
4
A
282.0585
5.2740
5
A
302.7814
2.2353
6
A
307.9474
1.4022
7
A
408.7616
4.2267
8
A
476.2767
2.8581
9
A
550.8430
8.8341
10
A
697.3495
47.4087
11
A
762.8739
40.5992
12
A
795.9591
12.7456
13
A
851.8470
47.2211
14
A
880.0304
13.3679
15
A
902.7917
39.7992
16
A
942.7343
25.4909
17
A
980.5878
1.0666
18
A
995.4160
18.0488
19
A
1021.1688
5.2848
20
A
1067.9565
4.3429
21
A
1100.9601
93.5697
22
A
1119.2008
3.8309
23
A
1126.2465
51.2554
24
A
1160.3289
21.4757
25
A
1199.5530
22.2423
26
A
1225.1934
15.2051
27
A
1237.9387
16.0165
28
A
1271.8054
0.1631
29
A
1298.4841
38.7265
30
A
1324.9926
11.1533
31
A
1344.5515
4.8946
32
A
1380.3544
0.1064
33
A
1397.3827
2.2737
34
A
1423.5411
3.4690
35
A
1451.4181
29.5877
36
A
1475.8496
5.5012
37
A
1482.1931
14.1180
38
A
1488.6415
8.7501
39
A
1495.2447
14.3355
40
A
1507.2357
18.7612
41
A
1509.6944
34.5829
42
A
2927.6910
73.1180
43
A
2967.6989
34.4831
44
A
3033.0197
17.4465
45
A
3044.7562
17.4607
46
A
3052.3825
8.9493
47
A
3059.0459
23.7501
48
A
3073.5954
36.9480
49
A
3109.8051
5.0156
50
A
3111.0629
23.3692
51
A
3113.3549
19.1066
52
A
3118.1340
18.7477
53
A
3127.9036
5.5971
54
A
3139.7800
3.2839
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON