WebMO Job Summary
557381: C7H13(+1) methylcyclohexylium TS3-4 cis, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=Water) Geom=Connectivity FREQ
Stoichiometry
C
7
H
13
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.432499651 Hartree
ZPE
0.181793 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.243789 Hartree
Enthalpy
-274.242845 Hartree
Free Energy
-274.281200 Hartree
C
v
27.245 cal/mol-K
Entropy
80.725 cal/mol-K
Dipole Moment
6.1165 Debye
Server
batch (570444)
CPU time
30663.7 sec
Geometry Sequence Energies
Step
Energy
0
-274.426588162
1
-274.431755424
2
-274.431907021
3
-274.431839898
4
-274.431914475
5
-274.432235280
6
-274.432267071
7
-274.432410073
8
-274.432488542
9
-274.431739916
10
-274.432317978
11
-274.432246306
12
-274.432309698
13
-274.432380314
14
-274.432476939
15
-274.432506732
16
-274.432505768
17
-274.432603637
18
-274.432481044
19
-274.432458410
20
-274.432498243
21
-274.432527030
22
-274.432504327
23
-274.432488106
24
-274.432484191
25
-274.432499116
26
-274.432499647
27
-274.432499588
28
-274.432499651
29
-274.432499651
30
-274.432499651
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.38857
0.14638693813
b
2.25682
0.07527941213
c
1.60937
0.05368280479
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-178.2910
456.5475
2
A
131.9958
7.6242
3
A
201.6938
0.5056
4
A
240.3473
0.2194
5
A
309.2085
0.6449
6
A
410.4308
5.1198
7
A
427.9134
29.0569
8
A
449.5067
2.4466
9
A
511.3047
3.9221
10
A
670.4892
20.0193
11
A
743.8131
6.0644
12
A
787.2035
2.2172
13
A
864.9243
5.2023
14
A
895.8787
2.3703
15
A
899.3584
4.5599
16
A
952.6307
11.7095
17
A
966.6722
2.4502
18
A
1001.2605
3.9838
19
A
1051.6234
3.2582
20
A
1081.4515
7.9183
21
A
1106.1062
5.9759
22
A
1121.2230
14.7719
23
A
1166.3101
3.7683
24
A
1173.6446
6.9255
25
A
1213.6672
9.6412
26
A
1260.2425
9.6603
27
A
1273.1787
3.0705
28
A
1282.6673
1.4905
29
A
1339.6411
1.3727
30
A
1342.0806
2.8331
31
A
1374.2422
5.6651
32
A
1383.3872
3.1632
33
A
1401.9518
9.5284
34
A
1415.2194
1.3041
35
A
1432.6247
18.9400
36
A
1444.6094
0.2863
37
A
1451.1218
35.6936
38
A
1489.8226
4.8159
39
A
1491.7227
9.1190
40
A
1495.8416
16.2997
41
A
1547.9270
23.5186
42
A
2146.8857
29.7042
43
A
3007.2004
1.7246
44
A
3017.4073
14.7973
45
A
3022.5149
32.3103
46
A
3024.6745
19.8790
47
A
3029.3153
41.3690
48
A
3056.3543
4.3812
49
A
3082.1147
38.6178
50
A
3084.3190
7.7430
51
A
3085.9088
34.7722
52
A
3092.5127
47.1476
53
A
3166.8923
4.4547
54
A
3176.9586
1.3557
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976