WebMO Job Summary
417767: C7H14 (R,R)-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
C2
Basis
6-31G(d)
RB3LYP Energy
-275.187618535 Hartree
ZPE
0.197589 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-274.982094 Hartree
Enthalpy
-274.981149 Hartree
Free Energy
-275.021663 Hartree
C
v
29.657 cal/mol-K
Entropy
85.268 cal/mol-K
Dipole Moment
0.0183 Debye
Server
batch (428933)
CPU time
861 sec
Geometry Sequence Energies
Step
Energy
0
-275.183890183
1
-275.187572947
2
-275.187615705
3
-275.187618535
4
-275.187618535
5
-275.187618535
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.07745
0.10265268248
b
2.71224
0.09047058816
c
1.57308
0.05247230069
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
44.4077
0.0003
2
A
135.3438
0.0128
3
B
226.1762
0.0419
4
A
236.0524
0.0047
5
A
252.1112
0.0005
6
B
328.4249
0.0946
7
B
358.0618
0.1238
8
A
493.1421
0.0035
9
B
521.7627
0.6431
10
A
623.7533
0.4128
11
B
774.9733
0.9623
12
A
778.5022
0.0064
13
A
877.9753
0.4532
14
B
893.4258
0.4694
15
A
907.6061
0.3255
16
B
963.7649
0.6214
17
A
975.3707
1.0271
18
B
1001.7522
2.6700
19
B
1030.0123
1.7533
20
A
1049.5273
0.6348
21
A
1101.1118
0.1147
22
B
1108.1527
0.7653
23
A
1173.1614
0.5604
24
B
1177.6931
0.3976
25
B
1222.1539
0.1216
26
A
1247.4940
0.0465
27
A
1289.3722
0.1085
28
B
1295.6946
0.2511
29
B
1336.9084
3.1042
30
A
1340.2844
1.9785
31
B
1342.5446
2.1854
32
A
1360.9777
1.3247
33
B
1392.1925
0.0148
34
A
1413.6840
0.7423
35
B
1435.4503
3.6286
36
A
1441.7320
1.1345
37
A
1517.4569
0.1185
38
B
1522.0746
1.0715
39
A
1525.7950
0.8518
40
B
1526.7323
3.8706
41
B
1530.4109
11.6288
42
A
1536.0421
2.0601
43
A
1546.4401
0.9687
44
A
2985.2408
0.2501
45
B
2998.8069
33.2452
46
B
3033.5169
0.0757
47
A
3034.4314
12.5706
48
B
3038.7021
110.2019
49
A
3039.1693
19.0847
50
A
3063.4435
39.2644
51
B
3078.5470
22.4248
52
A
3088.3427
20.3070
53
B
3098.4806
37.9704
54
A
3098.5144
1.1484
55
B
3103.2366
43.7057
56
B
3107.0982
117.6803
57
A
3108.3780
32.8155
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI