WebMO Job Summary
417776: C9H13N (S)-ethylmethylphenylamine, 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
9
H
13
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-405.530488902 Hartree
ZPE
0.203027 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.317628 Hartree
Enthalpy
-405.316684 Hartree
Free Energy
-405.362879 Hartree
C
v
37.459 cal/mol-K
Entropy
97.227 cal/mol-K
Dipole Moment
1.8589 Debye
Server
batch (428942)
CPU time
4732.6 sec
Geometry Sequence Energies
Step
Energy
0
-405.505445418
1
-405.528557291
2
-405.529358814
3
-405.529611337
4
-405.529854648
5
-405.529984861
6
-405.530147440
7
-405.530325860
8
-405.530458826
9
-405.530453179
10
-405.530481414
11
-405.530426478
12
-405.530487626
13
-405.530488617
14
-405.530488902
15
-405.530488902
16
-405.530488902
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.50723
0.08363219064
b
0.93918
0.03132767269
c
0.73823
0.02462470220
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
42.3330
0.6319
2
A
92.0868
0.0900
3
A
109.3066
3.5922
4
A
186.8982
0.7885
5
A
222.3341
0.0444
6
A
246.9866
0.0723
7
A
290.1030
0.9040
8
A
392.6454
8.8681
9
A
412.1535
0.3293
10
A
424.6163
0.1751
11
A
491.2805
4.5100
12
A
532.6472
4.6297
13
A
553.0185
0.0913
14
A
633.8250
0.0471
15
A
704.5503
15.2377
16
A
741.5552
1.7913
17
A
763.0180
49.8046
18
A
802.2956
7.5728
19
A
817.6276
0.0874
20
A
868.7855
6.6909
21
A
906.7019
2.9841
22
A
947.7861
0.0077
23
A
974.8786
0.1354
24
A
999.8985
2.0753
25
A
1009.6113
20.1521
26
A
1067.0970
8.0848
27
A
1096.4124
16.9810
28
A
1114.2785
23.9256
29
A
1125.2936
3.2454
30
A
1153.7166
13.7526
31
A
1194.6394
1.9854
32
A
1197.1837
13.0692
33
A
1232.5187
11.3561
34
A
1263.8818
38.3513
35
A
1317.0711
57.5583
36
A
1362.6988
13.8344
37
A
1382.1504
3.9358
38
A
1401.5757
81.0330
39
A
1414.7098
44.3927
40
A
1434.9068
15.7028
41
A
1490.5966
3.8053
42
A
1506.9775
1.8973
43
A
1515.4300
8.2567
44
A
1521.9754
7.3775
45
A
1527.4810
0.9343
46
A
1544.4966
13.2805
47
A
1555.3080
2.2862
48
A
1559.6671
142.4113
49
A
1629.9133
10.4965
50
A
1668.0231
129.4031
51
A
2996.4183
69.5536
52
A
3050.2482
23.9452
53
A
3061.5608
31.7596
54
A
3066.8955
49.1493
55
A
3092.5180
8.3429
56
A
3116.7922
42.2297
57
A
3132.0737
18.2563
58
A
3137.5012
44.6755
59
A
3176.4371
5.7140
60
A
3182.6285
21.8419
61
A
3206.6802
36.6146
62
A
3224.2421
19.9947
63
A
3229.5067
10.4686
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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