WebMO Job Summary

528098: C4H8O2 ethyl acetate, Transition State Optimization & - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ
Stoichiometry C4H8O2
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -307.686621009 Hartree
ZPE 0.117955 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -307.561922 Hartree
Enthalpy -307.560978 Hartree
Free Energy -307.599780 Hartree
Cv 22.573 cal/mol-K
Entropy 81.664 cal/mol-K
Dipole Moment 3.2259 Debye
Server batch (541151)
CPU time 1931.3 sec

Geometry Sequence Energies

Step Energy  
0 -307.682462374  
1 -307.686472846  
2 -307.687053218  
3 -307.685245132  
4 -307.686095618  
5 -307.686838359  
6 -307.686553224  
7 -307.686603318  
8 -307.686613346  
9 -307.686617640  
10 -307.686618879  
11 -307.686620337  
12 -307.686620717  
13 -307.686620851  
14 -307.686620952  
15 -307.686621000  
16 -307.686621009  
17 -307.686621009  
18 -307.686621009  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 7.71749 0.25742775691
b 2.04541 0.06822753360
c 1.76919 0.05901382616

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A -120.1573 5.1556
2 A 54.2139 0.9943
3 A 122.9853 0.3784
4 A 195.8167 0.2752
5 A 255.8060 0.3223
6 A 341.2932 1.7316
7 A 442.1096 1.9595
8 A 585.7469 14.1160
9 A 618.5867 7.1263
10 A 804.0475 11.6714
11 A 829.8949 0.7056
12 A 949.9351 14.0038
13 A 1018.2079 36.7385
14 A 1072.2268 50.9442
15 A 1085.3994 92.7410
16 A 1148.3803 41.9879
17 A 1189.2005 7.7143
18 A 1220.4274 392.8270
19 A 1313.1949 0.3008
20 A 1419.2477 38.7379
21 A 1422.6642 11.1531
22 A 1450.3634 18.5179
23 A 1494.8956 10.4183
24 A 1508.1665 7.5912
25 A 1513.1831 5.5289
26 A 1530.7440 2.7496
27 A 1554.7297 2.1768
28 A 1858.4536 260.4402
29 A 3015.1917 42.7633
30 A 3060.3257 27.4232
31 A 3062.4558 14.7004
32 A 3063.9608 11.2502
33 A 3122.6101 7.8378
34 A 3133.2078 26.8626
35 A 3143.3791 25.6570
36 A 3175.1407 10.7892
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET