WebMO Job Summary
240739: C6H10 4-methylpenta-1,3-diene, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
10
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-234.703796416 Hartree
ZPE
0.140668 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-234.555585 Hartree
Enthalpy
-234.554641 Hartree
Free Energy
-234.594214 Hartree
C
v
26.717 cal/mol-K
Entropy
83.288 cal/mol-K
Dipole Moment
0.9194 Debye
Server
class (241642)
CPU time
1386.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-234.686960382
1
-234.700415251
2
-234.703508087
3
-234.703776693
4
-234.703795988
5
-234.703796416
6
-234.703796416
7
-234.703796416
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.72796
0.25777699851
b
1.93755
0.06462971127
c
1.57919
0.05267610835
Partial Charges
Atom
Symbol
Charge
1
C
-0.552160
2
C
0.402160
3
C
-0.639451
4
H
0.107533
5
H
0.122465
6
H
0.122465
7
C
0.076671
8
C
0.054926
9
C
-0.353451
10
H
0.086336
11
H
0.092558
12
H
0.064708
13
H
0.061912
14
H
0.113043
15
H
0.120141
16
H
0.120141
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
114.5241
0.8972
2
A"
135.0525
0.0575
3
A"
177.7372
0.6675
4
A'
208.9670
0.8416
5
A"
241.2008
0.9781
6
A'
360.0375
1.0298
7
A'
439.6901
2.2100
8
A"
451.3922
1.7549
9
A'
528.3690
1.3235
10
A"
675.3283
11.3767
11
A'
820.1512
0.5528
12
A"
891.6436
0.1391
13
A"
925.1194
48.8604
14
A'
958.2515
0.2349
15
A'
971.9332
0.1129
16
A"
1001.1920
1.1127
17
A"
1030.1422
20.1537
18
A'
1087.1762
11.8797
19
A"
1101.5398
0.1127
20
A'
1164.1879
1.0177
21
A'
1241.6479
7.6512
22
A'
1329.2471
0.7961
23
A'
1366.7229
4.0823
24
A'
1412.4139
9.5596
25
A'
1422.3123
1.1536
26
A'
1457.7296
11.0351
27
A"
1470.8317
0.2130
28
A'
1484.6208
6.1343
29
A"
1490.1231
16.6199
30
A'
1496.5146
5.9147
31
A'
1653.5041
5.1204
32
A'
1703.4447
36.1733
33
A'
3002.3554
29.2163
34
A'
3011.1107
57.4179
35
A"
3039.3337
12.0814
36
A"
3044.8130
28.4556
37
A'
3097.9683
17.4759
38
A'
3116.6456
18.0227
39
A'
3121.3438
9.6218
40
A'
3130.6297
10.4665
41
A'
3151.8916
16.6353
42
A'
3217.0943
14.1000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL