WebMO Job Summary
385370: C3H9ON 2-methylaminoethanol 413 K conformer 1, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Temperature=413
Method
B3LYP
Stoichiometry
C
3
H
9
NO
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-249.778859555 Hartree
ZPE
0.125382 Hartree
Conditions
413.000K, 1.00000 atm
Internal Energy
-249.641856 Hartree
Enthalpy
-249.640548 Hartree
Free Energy
-249.699082 Hartree
C
v
29.713 cal/mol-K
Entropy
88.937 cal/mol-K
Dipole Moment
1.2872 Debye
Server
class (386953)
CPU time
1197.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-249.762820034
1
-249.777422790
2
-249.778623582
3
-249.778842655
4
-249.778856391
5
-249.778858843
6
-249.778859469
7
-249.778859555
8
-249.778859555
9
-249.778859555
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.85992
0.69581203407
b
2.06746
0.06896304243
c
1.96150
0.06542859727
Partial Charges
Atom
Symbol
Charge
1
C
-0.125468
2
C
-0.068771
3
O
-0.437481
4
H
0.262055
5
H
0.110835
6
H
0.086046
7
N
-0.279554
8
C
-0.235646
9
H
0.110884
10
H
0.111682
11
H
0.094141
12
H
0.177483
13
H
0.098992
14
H
0.094801
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
103.2687
1.3489
2
A
115.8303
15.9902
3
A
194.6474
4.1755
4
A
222.8213
115.7333
5
A
248.4251
1.4689
6
A
416.6410
1.2123
7
A
439.8979
9.3881
8
A
782.0518
89.3844
9
A
832.7588
8.6037
10
A
975.4959
26.8896
11
A
1013.5347
7.2340
12
A
1055.5712
81.3109
13
A
1080.6402
10.7559
14
A
1132.4748
22.9650
15
A
1171.8581
37.0664
16
A
1195.9734
2.0795
17
A
1234.6309
25.3886
18
A
1275.3301
16.2763
19
A
1310.5056
2.2657
20
A
1366.0247
6.6863
21
A
1451.4669
0.4233
22
A
1461.4489
2.0226
23
A
1486.2951
14.0260
24
A
1494.2185
2.9411
25
A
1512.9550
4.6053
26
A
1517.5927
14.6827
27
A
1526.0785
2.1426
28
A
2936.8947
33.9207
29
A
2939.2284
138.8823
30
A
2970.6244
57.0591
31
A
3025.6327
38.3115
32
A
3049.5198
33.1737
33
A
3052.6783
42.9493
34
A
3092.6733
29.4358
35
A
3504.9778
0.0815
36
A
3845.5623
36.3131
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON