WebMO Job Summary
514813: C7H15ON 4,4-dimethylamide, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
7
H
15
NO
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-405.779613613 Hartree
ZPE
0.215536 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.553948 Hartree
Enthalpy
-405.553004 Hartree
Free Energy
-405.599212 Hartree
C
v
38.266 cal/mol-K
Entropy
97.254 cal/mol-K
Dipole Moment
3.4897 Debye
Server
batch (527853)
CPU time
1916.5 sec
Geometry Sequence Energies
Step
Energy
0
-405.745472511
1
-405.774911913
2
-405.776847779
3
-405.779540763
4
-405.779606355
5
-405.779613227
6
-405.779613613
7
-405.779613613
8
-405.779613613
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.10221
0.10347858718
b
0.74812
0.02495459709
c
0.70137
0.02339518494
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-163.4040
226.4525
2
A"
-25.2948
8.7516
3
A"
61.0822
0.0222
4
A"
93.2500
0.3212
5
A'
131.3732
6.6731
6
A"
229.9139
0.0244
7
A'
236.8432
2.4943
8
A'
269.7983
0.9408
9
A"
274.8605
0.0005
10
A'
306.3094
1.1620
11
A"
332.5802
0.0176
12
A'
381.1515
1.2629
13
A"
412.7426
0.0948
14
A'
467.5681
3.8230
15
A'
496.3122
1.1530
16
A"
503.9355
4.4271
17
A'
606.2753
12.5487
18
A"
641.2520
7.2123
19
A'
754.9620
0.1495
20
A"
788.6878
5.9092
21
A'
859.1645
0.6530
22
A'
924.2532
4.3171
23
A"
939.3720
0.0048
24
A'
949.1704
0.5158
25
A"
970.5281
0.0322
26
A"
986.1392
1.3905
27
A'
1044.1751
0.4127
28
A'
1078.0420
0.9346
29
A"
1089.0178
0.0752
30
A'
1108.1017
0.8425
31
A"
1180.0982
0.3609
32
A'
1228.9323
18.9037
33
A'
1278.3717
25.3606
34
A"
1285.4448
2.4266
35
A'
1288.8113
31.4611
36
A"
1359.6459
0.7148
37
A'
1369.1064
103.8343
38
A'
1423.7880
34.3428
39
A"
1428.0054
6.2955
40
A'
1430.0128
24.0094
41
A'
1459.0066
5.9348
42
A'
1498.7439
1.7672
43
A'
1512.0963
4.9758
44
A"
1512.9491
0.0419
45
A"
1518.2032
0.4350
46
A'
1519.4767
0.7323
47
A"
1538.5027
3.6088
48
A'
1539.3225
5.0337
49
A'
1548.2618
12.4292
50
A'
1641.1201
118.1682
51
A'
1804.6325
254.7682
52
A'
3034.2415
13.2358
53
A"
3035.1886
31.3159
54
A'
3036.3053
21.2865
55
A'
3044.2561
18.7683
56
A'
3054.4428
17.5002
57
A"
3066.8934
6.6257
58
A"
3092.6014
15.9746
59
A'
3100.0718
1.2172
60
A"
3100.3917
3.1721
61
A"
3102.9559
0.3456
62
A'
3107.1763
67.3533
63
A"
3107.4620
68.2418
64
A'
3108.1100
103.1647
65
A'
3594.9530
30.8135
66
A'
3723.0036
28.2668
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU