WebMO Job Summary
379071: C7H16 (R)-3-methylhexane conformer 1, 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
7
H
16
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-276.396803722 Hartree
ZPE
0.218429 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-276.168677 Hartree
Enthalpy
-276.167733 Hartree
Free Energy
-276.212842 Hartree
C
v
34.576 cal/mol-K
Entropy
94.940 cal/mol-K
Dipole Moment
0.0453 Debye
Server
batch (390255)
CPU time
937.3 sec
Geometry Sequence Energies
Step
Energy
0
-276.393572814
1
-276.396752416
2
-276.396796983
3
-276.396803437
4
-276.396803422
5
-276.396803722
6
-276.396803722
7
-276.396803722
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.73851
0.19141608959
b
1.08260
0.03611164895
c
0.97509
0.03252550136
Partial Charges
Atom
Symbol
Charge
1
C
-0.441696
2
C
-0.253336
3
C
-0.245398
4
C
-0.062796
5
C
-0.246470
6
C
-0.448307
7
H
0.141368
8
H
0.145433
9
H
0.140270
10
H
0.127403
11
H
0.126174
12
C
-0.453528
13
H
0.143781
14
H
0.136390
15
H
0.144686
16
H
0.113926
17
H
0.123316
18
H
0.122580
19
H
0.134773
20
H
0.128825
21
H
0.140687
22
H
0.141180
23
H
0.140737
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
65.5589
0.0080
2
A
76.6758
0.0008
3
A
108.0183
0.0079
4
A
153.0881
0.0160
5
A
216.9262
0.0338
6
A
244.7724
0.0067
7
A
263.0067
0.0026
8
A
298.7286
0.0011
9
A
321.5942
0.0378
10
A
376.2436
0.1553
11
A
437.2537
0.1750
12
A
504.8032
0.2061
13
A
749.3741
1.8027
14
A
780.7223
3.0580
15
A
827.0571
0.3236
16
A
877.3133
0.6120
17
A
888.6736
0.8714
18
A
946.1245
2.1013
19
A
982.4722
2.6661
20
A
1005.3987
3.0503
21
A
1040.7467
0.5241
22
A
1052.2007
0.2368
23
A
1069.3417
0.4939
24
A
1097.5466
2.1082
25
A
1178.5075
0.1592
26
A
1188.2024
6.9488
27
A
1213.9153
0.0106
28
A
1274.8528
3.7311
29
A
1304.4700
1.4009
30
A
1319.8613
1.0891
31
A
1343.8393
0.7510
32
A
1357.9068
0.0763
33
A
1397.0763
2.7451
34
A
1403.0867
0.4926
35
A
1417.8854
0.6992
36
A
1439.2671
1.3019
37
A
1442.3131
1.7110
38
A
1445.0306
5.6696
39
A
1507.2544
0.0784
40
A
1518.0264
0.0446
41
A
1524.1670
1.1463
42
A
1527.9993
7.6963
43
A
1529.6381
2.5668
44
A
1529.9273
2.4771
45
A
1538.0545
2.6189
46
A
1540.9890
5.4187
47
A
1546.1774
6.3642
48
A
2990.9502
9.9132
49
A
3006.3530
10.0487
50
A
3020.8961
33.5830
51
A
3028.4253
41.9975
52
A
3038.2692
14.9619
53
A
3040.5357
38.6684
54
A
3041.6735
24.3422
55
A
3044.5809
22.4162
56
A
3054.7053
29.5163
57
A
3070.8796
40.4900
58
A
3105.7176
45.5475
59
A
3106.4719
73.2767
60
A
3107.3462
21.8787
61
A
3110.2682
39.2910
62
A
3115.8086
72.0955
63
A
3124.0906
34.1669
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE