WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H3O4(1-)
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-455.170799822 Hartree
ZPE	0.069199 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-455.094841 Hartree
Enthalpy	-455.093897 Hartree
Free Energy	-455.133475 Hartree
Cv	23.317 cal/mol-K
Entropy	83.300 cal/mol-K
Dipole Moment	8.2011 Debye
Server	batch (125559)
CPU time	442.8 sec

Step	Energy
0	-455.086171209
1	-455.139420067
2	-455.164119062
3	-455.169273323
4	-455.170632681
5	-455.170794579
6	-455.170799822
7	-455.170799822
8	-455.170799822
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.72912	0.19110287291
b	0.97253	0.03244010895
c	0.83140	0.02773251887

Atom	Symbol	Charge
1	C	-0.161023
2	C	-0.180695
3	C	0.551823
4	O	-0.592441
5	H	0.375468
6	O	-0.532763
7	H	0.145246
8	C	0.527072
9	O	-0.629744
10	O	-0.618252
11	H	0.115308

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	-21.1592	3.2299
2	A"	110.0652	3.1848
3	A'	135.1979	2.0539
4	A"	144.2941	2.3680
5	A'	261.3524	4.1223
6	A'	394.9735	0.3396
7	A'	545.7849	16.6175
8	A"	578.1394	73.5299
9	A'	606.1307	69.8819
10	A"	642.0277	11.4615
11	A'	723.8566	18.6269
12	A"	789.8366	48.4698
13	A'	895.6221	12.1894
14	A'	907.2681	58.6410
15	A"	911.2187	6.1578
16	A"	1034.6445	19.2615
17	A'	1183.5537	234.4549
18	A'	1224.7632	132.9073
19	A'	1293.0358	21.5313
20	A'	1347.5294	208.9096
21	A'	1376.3124	44.4729
22	A'	1660.6293	34.9173
23	A'	1737.9902	317.9241
24	A'	1789.8756	473.0265
25	A'	3170.9775	21.9538
26	A'	3210.7372	3.1685
27	A'	3699.2423	21.4506
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON.