WebMO Job Summary

379114: C2H6N(-1) ethyl amide, Optimize + Vib Freq 12 proc + 10 - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C2H6N(1-)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -134.490456755 Hartree
ZPE 0.075017 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -134.411176 Hartree
Enthalpy -134.410232 Hartree
Free Energy -134.440715 Hartree
Cv 13.550 cal/mol-K
Entropy 64.157 cal/mol-K
Dipole Moment 3.1793 Debye
Server batch (390298)
CPU time 172.1 sec

Geometry Sequence Energies

Step Energy  
0 -134.480772964  
1 -134.489031860  
2 -134.490248244  
3 -134.490433466  
4 -134.490455248  
5 -134.490456755  
6 -134.490456755  
7 -134.490456755  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 35.11451 1.17129397565
b 9.59936 0.32020018329
c 8.31986 0.27752065731

Partial Charges

Atom Symbol Charge
1 C -0.379414  
2 C 0.005015  
3 N -0.828379  
4 H 0.119140  
5 H -0.060181  
6 H -0.060324  
7 H 0.084532  
8 H 0.084609  
9 H 0.035002  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 222.5417 51.1393
2 A 360.2799 66.6995
3 A 428.6700 19.3758
4 A 793.8909 7.0841
5 A 882.0395 19.3962
6 A 995.8565 86.1036
7 A 1132.3048 52.4045
8 A 1160.7273 0.1738
9 A 1240.6949 23.2619
10 A 1255.8415 107.7078
11 A 1376.8872 5.1632
12 A 1453.7893 60.2508
13 A 1489.3374 0.0186
14 A 1528.0906 18.0068
15 A 1557.6471 89.9248
16 A 2304.9052 719.9108
17 A 2468.9117 585.9872
18 A 2972.4435 127.5548
19 A 3042.0356 107.1687
20 A 3062.8250 102.7974
21 A 3198.8049 277.7843
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE.