WebMO Job Summary
611650: C6H13(+1) tertiary cation C1, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
-236.186769495 Hartree
ZPE
0.174614 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.003355 Hartree
Enthalpy
-236.002411 Hartree
Free Energy
-236.045514 Hartree
C
v
30.296 cal/mol-K
Entropy
90.718 cal/mol-K
Dipole Moment
3.8600 Debye
Server
batch (624932)
CPU time
3524.1 sec
Geometry Sequence Energies
Step
Energy
0
-236.182879889
1
-236.185016691
2
-236.185219694
3
-236.186264912
4
-236.186222394
5
-236.186535775
6
-236.186266319
7
-236.186590443
8
-236.186595232
9
-236.186587565
10
-236.186688575
11
-236.186711936
12
-236.186742085
13
-236.186746827
14
-236.186752353
15
-236.186754384
16
-236.186754530
17
-236.186755345
18
-236.186759868
19
-236.186763150
20
-236.186766574
21
-236.186769307
22
-236.186769411
23
-236.186769495
24
-236.186769495
25
-236.186769495
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.94478
0.23165292571
b
1.75860
0.05866058178
c
1.46924
0.04900857112
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
48.5185
0.5275
2
A
90.4270
1.8687
3
A
97.4974
0.5078
4
A
176.6163
9.6466
5
A
181.4027
0.3419
6
A
243.0062
1.0580
7
A
329.0651
2.4317
8
A
403.2505
3.0555
9
A
417.5050
1.0811
10
A
494.5002
0.2890
11
A
640.3294
6.5747
12
A
785.1266
1.4170
13
A
802.4829
6.0964
14
A
824.8196
6.6246
15
A
925.5113
5.1810
16
A
970.5324
11.9418
17
A
995.4497
19.5209
18
A
1008.0212
8.2286
19
A
1052.0027
0.4133
20
A
1111.3833
9.9768
21
A
1143.5517
19.8481
22
A
1213.2798
34.8607
23
A
1254.1504
20.4245
24
A
1314.3812
107.1525
25
A
1326.7548
39.8544
26
A
1347.2506
43.7567
27
A
1366.6431
49.4259
28
A
1372.0195
18.5899
29
A
1397.9519
35.1727
30
A
1437.4629
17.0024
31
A
1451.3278
3.0826
32
A
1453.3331
3.7918
33
A
1467.2088
34.4184
34
A
1510.7778
16.1741
35
A
1514.7040
8.7337
36
A
1519.5069
11.4700
37
A
1528.8976
12.4760
38
A
1531.3630
5.6257
39
A
2905.9380
55.2960
40
A
2991.1803
59.4762
41
A
3012.9689
30.7504
42
A
3018.0658
16.8031
43
A
3050.3644
6.4004
44
A
3053.1284
12.4653
45
A
3062.1094
15.7224
46
A
3075.7692
8.7224
47
A
3090.7896
4.7194
48
A
3129.6553
22.2279
49
A
3149.7523
7.7040
50
A
3175.7762
2.9605
51
A
3183.2880
3.6200
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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