WebMO Job Summary

387980: C3H9ON 2-methylaminoethanol conformer 3, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C3H9NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -249.783594366 Hartree
ZPE 0.126141 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -249.651091 Hartree
Enthalpy -249.650147 Hartree
Free Energy -249.687024 Hartree
Cv 21.809 cal/mol-K
Entropy 77.615 cal/mol-K
Dipole Moment 2.8901 Debye
Server class (389559)
CPU time 1778.3 sec

Geometry Sequence Energies

Step Energy (au)  
0 -249.768053236  
1 -249.769737325  
2 -249.772208799  
3 -249.774882244  
4 -249.775402514  
5 -249.775970076  
6 -249.777584291  
7 -249.778400015  
8 -249.779402886  
9 -249.781311339  
10 -249.782576789  
11 -249.783449593  
12 -249.783561924  
13 -249.783586962  
14 -249.783592985  
15 -249.783594366  
16 -249.783594366  
17 -249.783594366  
Animation speed  
Loop  

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 -0.129454  
3 C -0.053393  
4 O -0.444048  
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 0.107836  
13 H 0.111395  
14 H 0.090147  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 101.3635 0.8947
2 A 152.6553 3.9053
3 A 243.9155 1.9934
4 A 262.3148 0.4875
5 A 363.0292 2.4706
6 A 499.2569 90.7736
7 A 545.7716 7.7168
8 A 774.9418 91.3020
9 A 879.3789 5.0469
10 A 898.9275 25.8345
11 A 1006.4048 6.8161
12 A 1054.6167 21.0711
13 A 1076.6377 89.3152
14 A 1128.7347 20.9406
15 A 1159.9891 26.7915
16 A 1183.4888 4.3080
17 A 1249.6643 30.8522
18 A 1286.1018 4.7839
19 A 1364.3127 5.6178
20 A 1382.7834 8.2245
21 A 1435.0491 64.7259
22 A 1458.1733 0.3426
23 A 1481.8992 6.3876
24 A 1492.0119 11.8114
25 A 1502.1914 11.0674
26 A 1511.6980 1.5806
27 A 1519.6092 10.6852
28 A 2935.3699 59.9426
29 A 2950.5510 98.1907
30 A 2956.4634 92.2001
31 A 3047.9729 28.1345
32 A 3055.4016 29.8420
33 A 3074.0901 35.9435
34 A 3096.2807 25.9712
35 A 3497.7307 0.4533
36 A 3740.8451 64.4885
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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