WebMO Job Summary
611646: C6H13(+1) secondary cation, 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
-236.168898308 Hartree
ZPE
0.176118 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-235.984111 Hartree
Enthalpy
-235.983167 Hartree
Free Energy
-236.025544 Hartree
C
v
30.273 cal/mol-K
Entropy
89.190 cal/mol-K
Dipole Moment
1.2143 Debye
Server
batch (624928)
CPU time
3123.8 sec
Geometry Sequence Energies
Step
Energy
0
-236.144075235
1
-236.161901979
2
-236.165191036
3
-236.165920775
4
-236.165946874
5
-236.165717329
6
-236.166408487
7
-236.167058136
8
-236.167675954
9
-236.168617255
10
-236.168772795
11
-236.168778016
12
-236.168882138
13
-236.168891185
14
-236.168894786
15
-236.168896166
16
-236.168897396
17
-236.168898165
18
-236.168898308
19
-236.168898308
20
-236.168898308
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.65688
0.18869320588
b
2.03424
0.06785494250
c
1.74540
0.05822027718
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
58.2667
2.0414
2
A
90.0021
1.4577
3
A
160.9466
4.9813
4
A
198.4686
0.8543
5
A
216.4860
4.1763
6
A
226.4614
17.7324
7
A
299.4311
7.6220
8
A
334.7146
8.0702
9
A
410.8508
21.7280
10
A
565.1921
12.1901
11
A
654.0042
120.9095
12
A
707.5140
1.1463
13
A
844.1616
26.6241
14
A
886.4502
36.7553
15
A
934.7601
45.1579
16
A
961.3186
3.2363
17
A
968.0593
2.6029
18
A
1036.6440
16.8075
19
A
1065.5675
15.5448
20
A
1078.4047
1.4088
21
A
1121.5323
0.4291
22
A
1183.8093
1.5408
23
A
1202.8863
4.6948
24
A
1222.3411
10.4617
25
A
1302.5485
4.2688
26
A
1337.5212
0.4515
27
A
1386.9028
4.4996
28
A
1414.5560
11.2895
29
A
1440.7380
12.9727
30
A
1449.2833
2.6428
31
A
1458.6172
10.4757
32
A
1482.7637
20.2977
33
A
1501.6577
0.8179
34
A
1504.8233
6.0822
35
A
1520.7124
15.2519
36
A
1524.5951
11.2051
37
A
1530.3770
18.9482
38
A
1550.6969
66.1913
39
A
2883.1357
61.9868
40
A
3072.3031
7.6189
41
A
3074.6787
2.0607
42
A
3077.3271
5.0847
43
A
3108.5229
2.1684
44
A
3121.7438
1.1771
45
A
3148.3877
3.0774
46
A
3152.0950
4.3340
47
A
3155.4092
4.9988
48
A
3157.6212
4.9279
49
A
3159.1608
12.7564
50
A
3168.4090
1.9267
51
A
3193.8673
1.1035
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST