WebMO Job Summary
417778: C9H14N(+1) (S)-protonated 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
14
N(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-405.905912364 Hartree
ZPE
0.217869 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-405.678230 Hartree
Enthalpy
-405.677286 Hartree
Free Energy
-405.723301 Hartree
C
v
37.843 cal/mol-K
Entropy
96.846 cal/mol-K
Dipole Moment
4.0764 Debye
Server
batch (428944)
CPU time
4620.7 sec
Geometry Sequence Energies
Step
Energy
0
-405.865299296
1
-405.897289810
2
-405.902116686
3
-405.903122708
4
-405.904365744
5
-405.905101843
6
-405.905685526
7
-405.905875403
8
-405.905904939
9
-405.905910846
10
-405.905912208
11
-405.905912405
12
-405.905912364
13
-405.905912364
14
-405.905912364
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.40130
0.08009874618
b
0.86627
0.02889565687
c
0.83392
0.02781657703
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.3461
0.2963
2
A
87.2578
0.1429
3
A
126.1094
0.7713
4
A
230.4649
0.0443
5
A
240.9384
0.0824
6
A
264.4727
3.2635
7
A
287.0699
0.9280
8
A
318.8481
0.1904
9
A
376.1286
2.6833
10
A
416.8493
0.0437
11
A
500.0251
4.0077
12
A
531.6510
17.1497
13
A
614.1982
0.6232
14
A
632.8107
0.0948
15
A
703.3702
22.6201
16
A
732.9123
4.1319
17
A
773.0544
26.5765
18
A
813.4387
19.5352
19
A
825.4252
9.1471
20
A
836.6266
0.2501
21
A
929.8607
0.6140
22
A
971.6280
6.4638
23
A
981.3647
0.1108
24
A
1017.6888
9.7770
25
A
1021.3397
25.5676
26
A
1025.2082
3.0275
27
A
1053.7444
2.2779
28
A
1069.3659
2.9958
29
A
1117.1259
5.1552
30
A
1142.4039
7.2380
31
A
1164.3412
0.7810
32
A
1177.6962
7.8736
33
A
1205.2908
0.0419
34
A
1219.4222
0.3231
35
A
1232.6414
0.8059
36
A
1325.9574
20.1855
37
A
1355.4610
0.8181
38
A
1369.5883
3.9720
39
A
1376.0240
16.2924
40
A
1437.8302
8.4274
41
A
1444.2904
14.0294
42
A
1466.4013
18.9340
43
A
1474.2534
5.9149
44
A
1510.0108
7.9123
45
A
1519.3000
16.2919
46
A
1521.4060
7.2235
47
A
1529.2384
40.8357
48
A
1531.2301
1.9087
49
A
1536.8316
13.1476
50
A
1543.1419
15.2158
51
A
1647.0884
1.1298
52
A
1666.7129
5.3516
53
A
3078.9261
1.9034
54
A
3097.8116
6.2377
55
A
3110.8408
1.1595
56
A
3143.9830
2.1595
57
A
3152.8248
0.7102
58
A
3168.8715
11.0359
59
A
3178.1256
3.5392
60
A
3200.3605
0.8339
61
A
3214.6326
0.1626
62
A
3221.4513
1.8089
63
A
3226.3485
0.2934
64
A
3232.1513
1.6776
65
A
3236.5604
0.3635
66
A
3431.8098
35.5285
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE