WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H4O4
Symmetry	C2H
Basis	6-31G(d)
RB3LYP Energy	-455.728952485 Hartree
ZPE	0.082913 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-455.638292 Hartree
Enthalpy	-455.637348 Hartree
Free Energy	-455.678764 Hartree
Cv	26.458 cal/mol-K
Entropy	87.167 cal/mol-K
Dipole Moment	0.0000 Debye
Server	batch (125555)
CPU time	277.9 sec

Geometry Sequence Energies

Step	Energy
0	-455.651725080
1	-455.704983387
2	-455.728232757
3	-455.728893573
4	-455.728950358
5	-455.728952485
6	-455.728952485
7	-455.728952485
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.156757
2	C	-0.156757
3	C	0.580022
4	O	-0.574001
5	H	0.416621
6	O	-0.460004
7	H	0.194118
8	C	0.580022
9	O	-0.574001
10	H	0.416621
11	O	-0.460004
12	H	0.194118

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	AU	45.4528	2.6739
2	BG	130.9218	0.0000
3	BU	135.8154	3.1342
4	AU	141.4255	0.0377
5	AG	262.5289	0.0000
6	AG	405.7998	0.0000
7	BU	540.6140	36.0987
8	BG	564.7960	0.0000
9	BU	600.0341	94.4396
10	AU	601.1118	211.1771
11	AG	649.4822	0.0000
12	BG	669.9806	0.0000
13	AU	786.8234	75.6537
14	BU	917.8114	9.4669
15	AG	923.0432	0.0000
16	BG	923.0822	0.0000
17	AU	1037.1723	34.3889
18	BU	1179.0069	536.3174
19	AG	1225.0425	0.0000
20	BU	1282.2344	33.6463
21	AG	1328.4310	0.0000
22	BU	1387.6824	150.1892
23	AG	1407.7163	0.0000
24	AG	1706.1206	0.0000
25	BU	1826.7188	618.4853
26	AG	1831.0851	0.0000
27	AG	3238.7786	0.0000
28	BU	3244.1971	0.4227
29	BU	3700.6909	148.0811
30	AG	3701.0087	0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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