WebMO Job Summary

395571: C4H10O diethyl ether, 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 C4H10O
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -233.742144511 Hartree
ZPE 0.135811 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -233.599477 Hartree
Enthalpy -233.598533 Hartree
Free Energy -233.635838 Hartree
Cv 22.923 cal/mol-K
Entropy 78.515 cal/mol-K
Dipole Moment 1.1559 Debye
Server class (397144)
CPU time 644.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -233.734484100  
1 -233.741097641  
2 -233.742107392  
3 -233.742143371  
4 -233.742144511  
5 -233.742144511  
6 -233.742144511  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.10925 0.60405955910
b 2.22737 0.07429706587
c 2.08695 0.06961315885

Partial Charges

Atom Symbol Charge
1 C -0.472315  
2 C 0.124876  
3 O -0.393512  
4 C 0.124876  
5 C -0.472315  
6 H 0.116914  
7 H 0.122037  
8 H 0.122037  
9 H 0.091603  
10 H 0.091603  
11 H 0.091603  
12 H 0.091603  
13 H 0.116914  
14 H 0.122037  
15 H 0.122037  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 100.5622 0.0000
2 B1 107.1529 4.7691
3 A1 193.5815 0.8365
4 A2 244.6629 0.0000
5 B1 249.8043 1.2594
6 B2 434.5354 2.6117
7 A1 437.7683 0.0217
8 A2 819.0240 0.0000
9 B1 830.5370 0.7742
10 A1 853.7639 8.2948
11 B2 941.6284 5.6797
12 A1 1047.5124 12.6631
13 B2 1094.0393 18.6275
14 B2 1140.7051 205.8020
15 A2 1168.0415 0.0000
16 A1 1175.6311 20.8186
17 B1 1195.9376 11.0332
18 A2 1295.9950 0.0000
19 B1 1301.1390 4.2346
20 B2 1381.7031 34.2238
21 A1 1405.8679 0.6966
22 B2 1412.8699 23.5613
23 A1 1445.0579 5.7084
24 A2 1484.2243 0.0000
25 B1 1484.3502 13.1770
26 B2 1498.6862 3.3531
27 A1 1501.6308 3.7595
28 B2 1515.3328 1.7369
29 A1 1530.9810 2.7933
30 B2 2948.5548 11.3320
31 A1 2960.0146 112.0817
32 B1 2974.1645 112.3859
33 A2 2976.7584 0.0000
34 B2 3032.6015 33.5879
35 A1 3033.1021 7.1783
36 B2 3096.0336 16.8704
37 A1 3096.2837 39.3856
38 A2 3101.9235 0.0000
39 B1 3102.0797 58.5697
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686