WebMO Job Summary
379250: C6H13(+1) tertiary cation, Optimize + Vib Freq 12 proc + 10 - 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
-236.188525204 Hartree
ZPE
0.175523 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-236.004289 Hartree
Enthalpy
-236.003345 Hartree
Free Energy
-236.045328 Hartree
C
v
30.741 cal/mol-K
Entropy
88.362 cal/mol-K
Dipole Moment
1.9281 Debye
Server
batch (390434)
CPU time
2250.9 sec
Geometry Sequence Energies
Step
Energy
0
-236.169280396
1
-236.181095096
2
-236.182955293
3
-236.181894079
4
-236.183480820
5
-236.184436180
6
-236.185598173
7
-236.186383666
8
-236.187187795
9
-236.187385013
10
-236.187577695
11
-236.187803847
12
-236.187297728
13
-236.188003484
14
-236.188185132
15
-236.188371425
16
-236.188481884
17
-236.188509478
18
-236.188519957
19
-236.188523394
20
-236.188524618
21
-236.188525002
22
-236.188525163
23
-236.188525204
24
-236.188525204
25
-236.188525204
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.26541
0.14227876273
b
2.74323
0.09150430329
c
2.17723
0.07262457550
Partial Charges
Atom
Symbol
Charge
1
C
-0.467442
2
C
-0.205100
3
C
-0.480737
4
H
0.206011
5
H
0.236676
6
H
0.202347
7
C
0.310891
8
C
-0.543647
9
H
0.261251
10
H
0.231206
11
H
0.249135
12
C
-0.543559
13
H
0.233182
14
H
0.245894
15
H
0.260671
16
H
0.218305
17
H
0.192547
18
H
0.182716
19
H
0.209652
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
82.1743
0.8737
2
A
109.8911
0.0401
3
A
143.3930
5.8946
4
A
204.6756
0.6823
5
A
213.4049
5.4381
6
A
242.9228
1.4947
7
A
291.8408
2.7589
8
A
334.1518
0.0338
9
A
420.8996
0.2538
10
A
512.9015
0.7818
11
A
524.6829
1.7541
12
A
746.5373
6.6788
13
A
796.5243
39.2428
14
A
809.7011
37.4193
15
A
921.1215
59.5432
16
A
966.6434
6.2308
17
A
978.1211
3.5684
18
A
1007.1678
1.7381
19
A
1031.0705
3.8246
20
A
1085.1009
14.9685
21
A
1119.7243
30.1786
22
A
1163.4245
3.9593
23
A
1238.5092
21.9605
24
A
1262.8025
79.7726
25
A
1346.4126
31.1999
26
A
1378.5345
48.2854
27
A
1383.8765
64.3459
28
A
1408.5756
13.6608
29
A
1437.4676
18.3389
30
A
1453.3790
8.3308
31
A
1461.2256
3.1670
32
A
1467.2626
14.2025
33
A
1500.4376
22.8727
34
A
1507.9369
0.4136
35
A
1510.0506
9.3751
36
A
1519.7547
6.1169
37
A
1533.6423
33.9603
38
A
1540.9423
20.7002
39
A
2993.2532
46.3434
40
A
3002.3958
41.1632
41
A
3068.0721
1.1561
42
A
3072.9797
5.1994
43
A
3077.5082
1.5572
44
A
3082.8624
4.5930
45
A
3096.2337
4.1448
46
A
3144.9987
6.0896
47
A
3153.7849
3.1680
48
A
3162.6813
8.4788
49
A
3175.2558
3.0879
50
A
3177.8635
4.0685
51
A
3180.7306
2.2949
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810