WebMO Job Summary
389027: C3H9ON 2-methylaminoethanol 413 K conformer 3, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
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
-249.783594366 Hartree
ZPE
0.126141 Hartree
Conditions
413.000K, 1.00000 atm
Internal Energy
-249.646417 Hartree
Enthalpy
-249.645109 Hartree
Free Energy
-249.702051 Hartree
C
v
29.261 cal/mol-K
Entropy
86.517 cal/mol-K
Dipole Moment
2.8901 Debye
Server
class (390606)
CPU time
714.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-249.783594366
1
-249.783594366
2
-249.783594366
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
12.05896
0.40224360814
b
2.64355
0.08817933639
c
2.38968
0.07971114470
Partial Charges
Atom
Symbol
Charge
1
N
-0.350204
2
C
-0.129455
3
C
-0.053393
4
O
-0.444049
5
H
0.286464
6
C
-0.228999
7
H
0.114054
8
H
0.117241
9
H
0.099987
10
H
0.193418
11
H
0.085559
12
H
0.107835
13
H
0.111395
14
H
0.090147
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
101.3631
0.8946
2
A
152.6535
3.9050
3
A
243.9118
1.9935
4
A
262.3149
0.4875
5
A
363.0293
2.4706
6
A
499.2646
90.7722
7
A
545.7724
7.7181
8
A
774.9410
91.3029
9
A
879.3791
5.0468
10
A
898.9277
25.8342
11
A
1006.4048
6.8160
12
A
1054.6165
21.0711
13
A
1076.6383
89.3148
14
A
1128.7341
20.9405
15
A
1159.9887
26.7915
16
A
1183.4889
4.3080
17
A
1249.6652
30.8525
18
A
1286.1018
4.7840
19
A
1364.3129
5.6176
20
A
1382.7841
8.2243
21
A
1435.0501
64.7268
22
A
1458.1728
0.3426
23
A
1481.8989
6.3875
24
A
1492.0120
11.8114
25
A
1502.1916
11.0676
26
A
1511.6980
1.5808
27
A
1519.6092
10.6849
28
A
2935.3687
59.9506
29
A
2950.5564
98.1894
30
A
2956.4683
92.1920
31
A
3047.9679
28.1355
32
A
3055.4033
29.8420
33
A
3074.0848
35.9440
34
A
3096.2831
25.9713
35
A
3497.7332
0.4533
36
A
3740.8373
64.4885
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI