WebMO Job Summary
557319: C7H13(+1) R 2-methylcyclohexylium, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
13
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.436786741 Hartree
ZPE
0.184556 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.244627 Hartree
Enthalpy
-274.243683 Hartree
Free Energy
-274.283451 Hartree
C
v
29.326 cal/mol-K
Entropy
83.698 cal/mol-K
Dipole Moment
1.1067 Debye
Server
batch (570382)
CPU time
9009.8 sec
Geometry Sequence Energies
Step
Energy
0
-274.436431416
1
-274.436777573
2
-274.436784952
3
-274.436786192
4
-274.436786649
5
-274.436786741
6
-274.436786741
7
-274.436786741
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.70001
0.15677545831
b
2.11699
0.07061518539
c
1.62442
0.05418481875
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
93.4692
47.0898
2
A
193.5690
21.4597
3
A
197.2608
35.4905
4
A
277.3892
0.4878
5
A
302.1281
1.0988
6
A
331.3491
0.9267
7
A
422.0758
3.1496
8
A
486.5674
1.4114
9
A
541.2558
14.1438
10
A
589.2987
64.4950
11
A
756.0849
56.4122
12
A
815.0952
10.3375
13
A
865.9502
18.0668
14
A
897.7170
6.9807
15
A
910.8100
53.8216
16
A
945.2109
11.9662
17
A
1001.5594
46.5353
18
A
1004.2571
49.9312
19
A
1020.7075
7.0805
20
A
1054.0541
5.9783
21
A
1067.4194
5.4402
22
A
1110.0867
8.2647
23
A
1148.0363
5.1861
24
A
1177.6642
1.5030
25
A
1220.5420
9.9187
26
A
1230.6759
29.9473
27
A
1236.2115
12.0791
28
A
1278.6167
7.1057
29
A
1285.4189
25.4462
30
A
1307.9798
2.5680
31
A
1350.6234
1.0003
32
A
1361.8361
0.3205
33
A
1382.0451
1.3264
34
A
1424.8552
3.9208
35
A
1466.0871
7.4390
36
A
1476.4330
21.8866
37
A
1481.4054
4.6424
38
A
1489.3329
11.1008
39
A
1494.8788
16.8824
40
A
1514.6031
12.7715
41
A
1553.7411
35.0474
42
A
3039.7575
8.5403
43
A
3046.5620
14.8299
44
A
3063.7172
6.0184
45
A
3067.9266
11.8126
46
A
3071.7308
2.1254
47
A
3080.5501
21.3285
48
A
3107.3577
9.1619
49
A
3116.1557
5.1433
50
A
3119.2050
10.1071
51
A
3120.6807
15.0282
52
A
3125.3085
15.5497
53
A
3134.9790
1.8280
54
A
3152.6444
1.5539
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND."