WebMO Job Summary
379073: C7H16 (R)-3-methylhexane conformer 2, 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
-276.396582883 Hartree
ZPE
0.218475 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-276.168403 Hartree
Enthalpy
-276.167458 Hartree
Free Energy
-276.212787 Hartree
C
v
34.570 cal/mol-K
Entropy
95.403 cal/mol-K
Dipole Moment
0.0807 Debye
Server
batch (390257)
CPU time
1303.4 sec
Geometry Sequence Energies
Step
Energy
0
-276.394311076
1
-276.395314695
2
-276.395898794
3
-276.396530935
4
-276.396579869
5
-276.396582181
6
-276.396582678
7
-276.396582855
8
-276.396582883
9
-276.396582883
10
-276.396582883
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.39451
0.14658507520
b
1.21386
0.04049001126
c
1.01589
0.03388644287
Partial Charges
Atom
Symbol
Charge
1
C
-0.441762
2
C
-0.254326
3
C
-0.244908
4
C
-0.062840
5
C
-0.249763
6
C
-0.448287
7
H
0.140923
8
H
0.145657
9
H
0.140459
10
H
0.133837
11
H
0.125256
12
C
-0.450989
13
H
0.143582
14
H
0.137208
15
H
0.138795
16
H
0.113882
17
H
0.122510
18
H
0.123358
19
H
0.129203
20
H
0.135411
21
H
0.140741
22
H
0.140798
23
H
0.141255
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.3518
0.0037
2
A
73.1815
0.0121
3
A
117.4054
0.0010
4
A
174.2460
0.0151
5
A
218.8178
0.0183
6
A
245.7666
0.0307
7
A
249.8278
0.0157
8
A
279.3260
0.0377
9
A
331.5233
0.0683
10
A
378.0259
0.0878
11
A
443.8114
0.2641
12
A
506.8394
0.2135
13
A
745.0337
2.2160
14
A
776.5768
2.8848
15
A
811.5521
0.5148
16
A
882.0363
0.8627
17
A
902.7528
0.7135
18
A
951.2070
1.9556
19
A
987.5894
1.4938
20
A
1002.9381
2.6401
21
A
1043.3384
1.7239
22
A
1054.4825
0.3412
23
A
1059.6191
0.3844
24
A
1096.1116
1.4179
25
A
1177.0901
1.3624
26
A
1185.4358
2.3910
27
A
1214.1637
0.1441
28
A
1274.4260
2.7816
29
A
1310.0616
1.9268
30
A
1328.0179
3.2890
31
A
1343.2042
1.3393
32
A
1366.5418
0.9178
33
A
1381.3684
1.1719
34
A
1406.2941
0.6933
35
A
1423.6698
1.4206
36
A
1438.2169
3.3962
37
A
1441.3731
1.6900
38
A
1444.2415
1.3715
39
A
1510.4266
0.0926
40
A
1517.2052
0.6440
41
A
1523.0299
0.5468
42
A
1526.7903
7.6135
43
A
1529.8652
5.4203
44
A
1530.8670
1.4203
45
A
1536.7955
7.4975
46
A
1540.5648
2.7142
47
A
1544.1089
1.9669
48
A
2992.3089
9.0013
49
A
3008.3251
16.1900
50
A
3022.9178
29.7612
51
A
3030.3842
29.0885
52
A
3039.2937
27.0049
53
A
3040.4464
27.3903
54
A
3040.8976
50.7639
55
A
3045.0382
22.8025
56
A
3067.0108
28.2570
57
A
3075.8799
20.7567
58
A
3100.2008
28.2358
59
A
3106.1097
20.2745
60
A
3106.5603
106.8530
61
A
3110.0811
38.2556
62
A
3114.8491
58.8297
63
A
3123.9840
44.1676
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON