WebMO Job Summary
418504: C3H9N ethylmethylamine TS Cs, Transition State Optimization & - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE
Stoichiometry
C
3
H
9
N
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-174.470667712 Hartree
ZPE
0.119950 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-174.344986 Hartree
Enthalpy
-174.344042 Hartree
Free Energy
-174.379112 Hartree
C
v
17.993 cal/mol-K
Entropy
73.813 cal/mol-K
Dipole Moment
0.5753 Debye
Server
batch (429670)
CPU time
178.5 sec
Geometry Sequence Energies
Step
Energy
0
-174.470666757
1
-174.470667712
2
-174.470667712
3
-174.470667712
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
26.76063
0.89263853329
b
3.85292
0.12851957737
c
3.59551
0.11993330399
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
-647.5102
76.9213
2
A"
71.6281
0.3147
3
A"
163.9607
2.1829
4
A"
266.3920
0.1668
5
A'
269.8940
0.0707
6
A'
451.1851
0.1601
7
A"
826.3112
0.2915
8
A'
890.2728
4.4817
9
A'
1043.6945
12.5510
10
A'
1077.7945
1.9113
11
A"
1163.4839
0.2125
12
A"
1210.5996
2.0840
13
A'
1240.4268
29.8797
14
A'
1268.3569
46.1558
15
A"
1300.2195
0.0765
16
A'
1394.4602
5.1370
17
A'
1438.0502
7.2811
18
A'
1492.4236
5.2610
19
A'
1498.6437
50.4473
20
A"
1499.9610
3.3501
21
A"
1521.1177
5.2179
22
A'
1536.1358
2.0903
23
A'
1560.8461
25.4705
24
A'
1580.4013
1.2970
25
A'
2935.7886
72.9868
26
A"
2937.3164
109.6300
27
A'
2958.2577
130.1066
28
A"
2970.7672
83.8183
29
A'
3045.7771
25.3540
30
A"
3108.5251
42.9946
31
A'
3112.5822
34.7581
32
A'
3126.6602
32.3913
33
A'
3689.9207
13.1519
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM.