WebMO Job Summary
417768: C7H14 (S,S)-1,2-dimethylpentane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
14
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-275.187620584 Hartree
ZPE
0.197590 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.982094 Hartree
Enthalpy
-274.981150 Hartree
Free Energy
-275.022320 Hartree
C
v
29.659 cal/mol-K
Entropy
86.650 cal/mol-K
Dipole Moment
0.0183 Debye
Server
batch (428934)
CPU time
2468.9 sec
Geometry Sequence Energies
Step
Energy
0
-275.183822802
1
-275.187478506
2
-275.187529343
3
-275.187539532
4
-275.187555610
5
-275.187580801
6
-275.187589189
7
-275.187590941
8
-275.187605579
9
-275.187619895
10
-275.187619873
11
-275.187620498
12
-275.187620584
13
-275.187620584
14
-275.187620584
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.07744
0.10265234891
b
2.71195
0.09046091480
c
1.57296
0.05246829792
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
44.4106
0.0002
2
A
135.2260
0.0129
3
A
226.1466
0.0412
4
A
235.8350
0.0048
5
A
252.0354
0.0005
6
A
328.5440
0.0951
7
A
358.1597
0.1247
8
A
493.0553
0.0035
9
A
521.7057
0.6436
10
A
623.5962
0.4133
11
A
774.7418
0.9659
12
A
778.1429
0.0065
13
A
877.5147
0.4544
14
A
893.4855
0.4711
15
A
907.4951
0.3241
16
A
964.0272
0.6204
17
A
975.3764
1.0319
18
A
1001.4295
2.6783
19
A
1029.8470
1.7425
20
A
1049.6162
0.6280
21
A
1101.2730
0.1158
22
A
1108.1972
0.7714
23
A
1172.7638
0.5649
24
A
1177.6585
0.3987
25
A
1222.1132
0.1229
26
A
1247.4710
0.0462
27
A
1289.3931
0.1105
28
A
1295.8556
0.2659
29
A
1336.9828
3.0320
30
A
1340.5361
1.9469
31
A
1342.5373
2.2302
32
A
1361.0512
1.3419
33
A
1392.4588
0.0139
34
A
1413.7428
0.7575
35
A
1435.5359
3.6398
36
A
1441.7213
1.1387
37
A
1517.4240
0.1159
38
A
1522.0525
1.0066
39
A
1525.7799
0.8576
40
A
1526.6779
3.8259
41
A
1530.4258
11.7424
42
A
1536.0682
2.0612
43
A
1546.3734
0.9679
44
A
2985.1330
0.2511
45
A
2998.7121
33.3194
46
A
3033.6773
0.1181
47
A
3034.5590
11.9343
48
A
3038.7724
109.9536
49
A
3039.3101
19.8680
50
A
3063.5972
39.1966
51
A
3078.7352
22.5999
52
A
3088.5171
20.3036
53
A
3098.7476
37.3676
54
A
3098.7893
1.1390
55
A
3103.2662
43.8888
56
A
3107.2713
118.0886
57
A
3108.4420
32.7370
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE.