WebMO Job Summary
262301: C9H13N mesitylamine C1 (MeOH), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol)
Method
B3LYP
Stoichiometry
C
9
H
13
N
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-405.684656801 Hartree
ZPE
0.198799 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.475939 Hartree
Enthalpy
-405.474995 Hartree
Free Energy
-405.520040 Hartree
C
v
38.941 cal/mol-K
Entropy
94.805 cal/mol-K
Dipole Moment
1.9104 Debye
Server
class (263246)
CPU time
7797.3 sec
Geometry Sequence Energies
Step
Energy (au)
0
-405.684621268
1
-405.684653186
2
-405.684656185
3
-405.684656801
4
-405.684656801
5
-405.684656801
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.73578
0.05789938852
b
1.25629
0.04190532372
c
0.73931
0.02466072712
Partial Charges
Atom
Symbol
Charge
1
C
-0.424745
2
C
1.204219
3
C
-0.799660
4
C
0.541505
5
C
-1.158833
6
C
1.098950
7
C
-0.856219
8
N
-0.570620
9
H
0.248205
10
H
0.247923
11
C
-0.422021
12
H
0.127544
13
H
0.139349
14
H
0.149488
15
H
0.089639
16
C
-0.512049
17
H
0.120234
18
H
0.134852
19
H
0.134911
20
H
0.089393
21
H
0.149869
22
H
0.139776
23
H
0.128289
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
-18.9834
0.1863
2
A
120.0076
0.9147
3
A
167.8625
10.4198
4
A
174.6251
0.6249
5
A
190.1382
1.6245
6
A
227.6762
4.2591
7
A
272.9365
3.0755
8
A
293.7859
1.4129
9
A
315.9312
21.7312
10
A
347.8584
10.7875
11
A
350.2335
19.8397
12
A
463.5239
2.9862
13
A
506.8777
1.0703
14
A
513.2697
0.1959
15
A
569.7129
15.3388
16
A
572.5918
8.8583
17
A
575.4166
62.2911
18
A
642.7439
359.9849
19
A
757.6415
30.0168
20
A
783.1399
22.9587
21
A
877.5268
40.0100
22
A
901.3673
0.0347
23
A
921.6155
2.2228
24
A
972.4882
0.2082
25
A
1022.4202
18.6970
26
A
1024.5411
13.2993
27
A
1032.3015
11.8697
28
A
1056.8215
1.9765
29
A
1059.8445
0.1262
30
A
1061.7949
6.1301
31
A
1162.4966
6.9998
32
A
1175.2877
16.0180
33
A
1268.6877
76.0046
34
A
1293.7551
9.4728
35
A
1316.1826
34.5198
36
A
1339.1200
6.1722
37
A
1409.2045
1.2358
38
A
1411.2875
0.3361
39
A
1413.2054
1.1954
40
A
1441.8795
5.0421
41
A
1464.9072
35.8538
42
A
1475.9648
9.7493
43
A
1477.3953
23.3764
44
A
1478.4668
0.0139
45
A
1489.2146
1.0346
46
A
1504.5420
25.4383
47
A
1516.1557
156.0732
48
A
1620.7829
1.6934
49
A
1640.4487
10.0581
50
A
1656.2689
104.3246
51
A
3002.6307
63.0709
52
A
3003.8447
60.5848
53
A
3015.6184
69.0655
54
A
3041.4703
33.6734
55
A
3042.7160
33.8034
56
A
3057.6383
32.4426
57
A
3091.0644
32.8868
58
A
3101.2641
26.9938
59
A
3101.8723
24.4355
60
A
3140.8927
44.9412
61
A
3144.9976
28.3894
62
A
3550.2659
19.9200
63
A
3636.5386
36.6577
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE