WebMO Job Summary
611651: C6H13(+1) primary cation C1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
13
(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-236.147253216 Hartree
ZPE
0.177474 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.961709 Hartree
Enthalpy
-235.960765 Hartree
Free Energy
-236.001411 Hartree
C
v
29.370 cal/mol-K
Entropy
85.547 cal/mol-K
Dipole Moment
4.8447 Debye
Server
batch (624933)
CPU time
3224 sec
Geometry Sequence Energies
Step
Energy
0
-236.115527690
1
-236.131905779
2
-236.137394498
3
-236.140943364
4
-236.133016556
5
-236.142995808
6
-236.143852068
7
-236.142779778
8
-236.145100222
9
-236.145895235
10
-236.146439430
11
-236.146872260
12
-236.146894915
13
-236.147197576
14
-236.147236356
15
-236.147244980
16
-236.147250093
17
-236.147251818
18
-236.147253216
19
-236.147253216
20
-236.147253216
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.74512
0.19163657546
b
2.23083
0.07441247905
c
1.77957
0.05936006569
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
88.8171
0.7256
2
A
100.5655
0.0833
3
A
218.7371
1.6392
4
A
222.0328
0.5052
5
A
262.9796
3.8327
6
A
320.5953
9.8012
7
A
365.3844
3.8319
8
A
415.2086
2.8559
9
A
442.4747
23.3195
10
A
467.3532
4.7198
11
A
772.9230
7.0828
12
A
791.7506
3.5202
13
A
842.7491
1.8256
14
A
896.7453
1.1812
15
A
938.1305
2.3723
16
A
949.7483
2.4628
17
A
970.3113
0.1268
18
A
1064.7537
14.7017
19
A
1084.4536
10.9245
20
A
1142.1824
18.5766
21
A
1152.3258
11.5464
22
A
1170.7998
23.6229
23
A
1191.2148
3.4393
24
A
1232.1088
2.1351
25
A
1252.0301
4.1999
26
A
1276.2887
14.4002
27
A
1341.6159
0.9948
28
A
1356.9583
1.9679
29
A
1378.4898
5.0455
30
A
1439.4971
10.6008
31
A
1451.0785
7.9935
32
A
1461.9831
5.4794
33
A
1500.7160
13.2085
34
A
1508.6685
0.3312
35
A
1520.6771
6.4380
36
A
1531.5569
16.1059
37
A
1535.6566
16.3285
38
A
1582.7251
1.3575
39
A
2922.7026
15.2633
40
A
3045.0880
5.9571
41
A
3055.4381
12.4410
42
A
3060.5091
5.1083
43
A
3123.3304
12.0728
44
A
3126.7415
21.9686
45
A
3140.2917
3.0469
46
A
3143.5134
2.8820
47
A
3145.4359
7.0070
48
A
3172.1897
8.7680
49
A
3178.8630
3.9774
50
A
3263.8430
0.1527
51
A
3281.9579
16.9493
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON