WebMO Job Summary
557314: C7H13(+1) 4-methylcyclohexylium, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.436623383 Hartree
ZPE
0.182019 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.246935 Hartree
Enthalpy
-274.245991 Hartree
Free Energy
-274.285815 Hartree
C
v
29.527 cal/mol-K
Entropy
83.816 cal/mol-K
Dipole Moment
6.8371 Debye
Server
batch (570377)
CPU time
9411.6 sec
Geometry Sequence Energies
Step
Energy
0
-274.413457930
1
-274.429073793
2
-274.431015069
3
-274.430563644
4
-274.433564728
5
-274.435365016
6
-274.436123962
7
-274.436465519
8
-274.436544167
9
-274.436586219
10
-274.436617825
11
-274.436623267
12
-274.436623383
13
-274.436623383
14
-274.436623383
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.31932
0.14407700677
b
2.25593
0.07524972493
c
1.60033
0.05338126285
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
128.5176
0.1077
2
A"
150.2455
1.1112
3
A'
214.2110
11.7805
4
A"
232.1389
0.0044
5
A"
306.7338
0.0555
6
A"
346.0258
15.5968
7
A'
410.3559
1.9073
8
A'
445.3059
3.9543
9
A"
531.1525
3.4820
10
A'
624.3458
21.4785
11
A'
741.7977
1.2029
12
A"
834.5125
19.7164
13
A'
844.9061
0.3034
14
A"
896.1415
27.7457
15
A'
898.9335
2.8695
16
A'
948.3469
10.6752
17
A"
973.5783
79.6555
18
A'
978.3768
9.2516
19
A"
1034.0448
10.2050
20
A'
1041.5157
1.5402
21
A"
1094.0219
67.2541
22
A'
1102.4781
0.5612
23
A'
1138.5089
2.3845
24
A"
1179.0963
101.1750
25
A"
1224.6326
32.5613
26
A'
1247.1617
1.0560
27
A"
1269.7915
222.1923
28
A'
1298.6942
6.3024
29
A'
1306.8149
10.0685
30
A"
1321.6927
3.4276
31
A'
1331.8204
1.9428
32
A"
1373.9948
11.0739
33
A"
1381.9118
4.8980
34
A'
1397.3096
0.3051
35
A'
1410.4974
5.8539
36
A'
1426.1142
2.5596
37
A"
1475.1461
2.3978
38
A"
1489.3636
0.0057
39
A'
1490.6990
9.9574
40
A'
1496.7914
14.2760
41
A"
1500.2671
55.6144
42
A"
2860.7162
139.6890
43
A'
2872.0010
39.5399
44
A'
2990.5038
20.0392
45
A"
3009.5964
48.8005
46
A'
3013.1452
19.3432
47
A'
3021.4699
35.7939
48
A"
3034.5061
8.4698
49
A'
3042.7352
42.7079
50
A'
3081.1506
39.9953
51
A"
3088.6430
7.8142
52
A"
3090.0722
60.5339
53
A'
3091.5269
36.3209
54
A'
3162.8344
0.3358
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7