WebMO Job Summary

390495: C2H6O dimethyl ether, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -155.080973893 Hartree
ZPE 0.079304 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -154.997320 Hartree
Enthalpy -154.996376 Hartree
Free Energy -155.026447 Hartree
Cv 13.031 cal/mol-K
Entropy 63.290 cal/mol-K
Dipole Moment 1.3448 Debye
Server class (392073)
CPU time 295.9 sec

Geometry Sequence Energies

Step Energy (au)  
0 -155.073033941  
1 -155.079758210  
2 -155.080916976  
3 -155.080973228  
4 -155.080973893  
5 -155.080973893  
6 -155.080973893  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 39.38528 1.31375152873
b 9.97189 0.33262644653
c 8.85089 0.29523391145

Partial Charges

Atom Symbol Charge
1 C -0.137932  
2 O -0.370230  
3 C -0.137932  
4 H 0.118556  
5 H 0.102246  
6 H 0.102246  
7 H 0.118556  
8 H 0.102246  
9 H 0.102246  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 206.0683 0.0000
2 B1 241.3159 5.9632
3 A1 413.5371 2.5624
4 A1 931.2582 38.8210
5 B2 1113.3737 56.6949
6 A2 1160.9059 0.0000
7 B1 1189.5382 7.3107
8 B2 1189.8524 88.4260
9 A1 1265.6643 5.8527
10 B2 1458.7586 2.2945
11 A2 1482.1502 0.0000
12 A1 1485.9570 0.0848
13 B1 1490.4072 15.8061
14 B2 1495.5347 13.0551
15 A1 1511.7866 3.7705
16 B2 2962.3249 59.1174
17 A1 2973.4769 66.4137
18 B1 3006.7341 129.5036
19 A2 3011.9785 0.0000
20 B2 3109.3774 30.3333
21 A1 3110.6190 20.4309
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.