WebMO Job Summary
385892: C9H13N (S)-N,N-ethyl-methylaniline, Optimize + Vib Freq - Gaussian
Raw Output
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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
9
H
13
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-405.530454805 Hartree
ZPE
0.202875 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.317676 Hartree
Enthalpy
-405.316731 Hartree
Free Energy
-405.363302 Hartree
C
v
37.534 cal/mol-K
Entropy
98.017 cal/mol-K
Dipole Moment
1.8660 Debye
Server
batch (397077)
CPU time
3228.2 sec
Geometry Sequence Energies
Step
Energy
0
-405.494116354
1
-405.517871929
2
-405.521647979
3
-405.525553006
4
-405.526996856
5
-405.527605522
6
-405.528142188
7
-405.528788702
8
-405.529021327
9
-405.529236559
10
-405.529501664
11
-405.529716021
12
-405.529934743
13
-405.529973782
14
-405.530051806
15
-405.530058186
16
-405.530103090
17
-405.530138615
18
-405.530175129
19
-405.530253683
20
-405.530419436
21
-405.530443524
22
-405.530449018
23
-405.530452078
24
-405.530454281
25
-405.530454702
26
-405.530454806
27
-405.530454805
28
-405.530454805
29
-405.530454805
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.50972
0.08371524810
b
0.93877
0.03131399656
c
0.73715
0.02458867728
Partial Charges
Atom
Symbol
Charge
1
C
-0.147743
2
N
-0.471446
3
C
0.364215
4
C
-0.197834
5
C
-0.135836
6
C
-0.137941
7
C
-0.137898
8
C
-0.192201
9
H
0.119734
10
H
0.120886
11
H
0.116978
12
H
0.120787
13
H
0.119754
14
C
-0.311648
15
H
0.152414
16
H
0.149302
17
H
0.161720
18
C
-0.444649
19
H
0.142678
20
H
0.163901
21
H
0.148236
22
H
0.142316
23
H
0.154275
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
33.6955
0.6193
2
A
85.9112
0.0902
3
A
108.2117
3.5831
4
A
182.9281
0.8056
5
A
213.6944
0.0357
6
A
245.1055
0.0502
7
A
285.8263
0.8584
8
A
390.9025
8.7244
9
A
409.1136
0.2809
10
A
425.0919
0.1927
11
A
491.0097
4.6116
12
A
532.2472
4.4948
13
A
550.3883
0.1040
14
A
633.5408
0.0472
15
A
704.4816
15.3147
16
A
741.1966
1.8513
17
A
762.8049
49.5808
18
A
796.8832
7.4877
19
A
817.6204
0.0658
20
A
868.3759
6.8295
21
A
906.0450
2.8780
22
A
947.8578
0.0093
23
A
974.6760
0.1326
24
A
999.2850
2.2976
25
A
1009.2590
19.9862
26
A
1066.6517
7.8671
27
A
1095.3617
16.8855
28
A
1113.3716
23.9753
29
A
1124.4762
2.4979
30
A
1153.0136
13.1757
31
A
1194.2535
5.4845
32
A
1195.5394
10.3979
33
A
1231.3935
11.1772
34
A
1264.0284
38.7148
35
A
1317.0033
58.1545
36
A
1362.8427
14.3434
37
A
1381.7098
3.8023
38
A
1402.1777
79.6514
39
A
1414.4059
45.4038
40
A
1433.6812
16.1784
41
A
1490.2091
3.5872
42
A
1506.6105
1.7422
43
A
1514.7681
7.8369
44
A
1519.8420
7.3801
45
A
1525.5096
0.9215
46
A
1541.8012
11.1937
47
A
1554.0986
1.6067
48
A
1559.2632
146.6623
49
A
1629.8499
10.5063
50
A
1667.8630
130.0063
51
A
2998.1425
69.3012
52
A
3050.2626
23.8547
53
A
3060.0277
32.3029
54
A
3066.0871
48.7458
55
A
3091.0738
8.8652
56
A
3116.7912
41.8622
57
A
3131.5102
20.7378
58
A
3137.9025
42.2996
59
A
3177.4491
5.7070
60
A
3183.6651
21.8323
61
A
3207.6251
36.7219
62
A
3225.2839
20.3309
63
A
3230.2258
10.2773
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890