WebMO Job Summary

417773: C3H9N ethylmethylamine TS, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry C3H9N
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -174.47066807 Hartree
ZPE 0.119944 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -174.344992 Hartree
Enthalpy -174.344048 Hartree
Free Energy -174.379117 Hartree
Cv 17.992 cal/mol-K
Entropy 73.810 cal/mol-K
Dipole Moment 0.5757 Debye
Server batch (428939)
CPU time 1362.7 sec

Geometry Sequence Energies

Step Energy  
0 -174.447127416  
1 -174.465564631  
2 -174.470616251  
3 -174.470533046  
4 -174.470534929  
5 -174.470568655  
6 -174.470610078  
7 -174.470636088  
8 -174.469700380  
9 -174.470524602  
10 -174.470589088  
11 -174.470666647  
12 -174.470668077  
13 -174.470668064  
14 -174.470668047  
15 -174.470511613  
16 -174.470662648  
17 -174.470665672  
18 -174.470668045  
19 -174.470667962  
20 -174.470668088  
21 -174.464654092  
22 -174.467927123  
23 -174.468656289  
24 -174.470870340  
25 -174.470638922  
26 -174.470600840  
27 -174.470619772  
28 -174.470594575  
29 -174.470666575  
30 -174.470667981  
31 -174.470668070  
32 -174.470668070  
33 -174.470668070  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 26.75844 0.89256548275
b 3.85298 0.12852157875
c 3.59548 0.11993230330

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -647.0295 76.9034
2 A 71.8445 0.3252
3 A 163.5304 2.1641
4 A 266.3862 0.1679
5 A 270.1734 0.0707
6 A 451.3288 0.1589
7 A 826.2923 0.2941
8 A 890.4380 4.4920
9 A 1043.5308 12.5586
10 A 1077.8964 1.9118
11 A 1163.4426 0.2094
12 A 1210.6508 2.0987
13 A 1240.2657 29.9788
14 A 1268.5416 46.0755
15 A 1300.4630 0.0762
16 A 1394.6048 5.0953
17 A 1437.8540 7.3463
18 A 1492.2556 5.3441
19 A 1498.7595 50.2341
20 A 1499.7554 3.3499
21 A 1520.6543 5.2334
22 A 1536.5609 2.1923
23 A 1560.8631 25.4169
24 A 1580.2349 1.2472
25 A 2934.4732 73.7189
26 A 2936.1807 109.1917
27 A 2957.8659 129.5096
28 A 2970.4286 84.1917
29 A 3046.1811 25.3188
30 A 3108.6814 42.9950
31 A 3112.3014 34.7165
32 A 3127.0183 32.3318
33 A 3689.8585 13.1349
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN"