WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C4H3O4(1-)
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-455.170850659 Hartree
ZPE	0.069287 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-455.093935 Hartree
Enthalpy	-455.092990 Hartree
Free Energy	-455.135385 Hartree
Cv	25.303 cal/mol-K
Entropy	89.227 cal/mol-K
Dipole Moment	7.9682 Debye
Server	batch (125569)
CPU time	805.8 sec

Geometry Sequence Energies

Step	Energy
0	-455.169806074
1	-455.169649207
2	-455.170315514
3	-455.164483724
4	-455.170818129
5	-455.170837596
6	-455.170834838
7	-455.170843668
8	-455.170845982
9	-455.170850070
10	-455.170850499
11	-455.170850659
12	-455.170850659
13	-455.170850659
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.149215
2	C	-0.185266
3	C	0.549296
4	O	-0.594109
5	H	0.375155
6	O	-0.535592
7	H	0.139929
8	C	0.514295
9	O	-0.621164
10	O	-0.612394
11	H	0.119066

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	26.5768	3.7260
2	A	110.5155	4.1490
3	A	138.7510	2.1205
4	A	153.9594	5.4595
5	A	258.2574	5.5085
6	A	401.1938	0.8290
7	A	524.1468	11.9078
8	A	579.5549	73.5131
9	A	598.7437	72.9152
10	A	654.0186	15.7965
11	A	727.8957	17.7034
12	A	789.5228	46.3003
13	A	897.9538	8.9910
14	A	901.9061	17.2195
15	A	916.7021	30.7210
16	A	1023.9732	34.2686
17	A	1187.1855	292.2095
18	A	1232.9538	101.5229
19	A	1298.1304	11.7686
20	A	1356.2228	219.4088
21	A	1376.3210	42.3668
22	A	1653.2084	46.9051
23	A	1736.5743	303.9523
24	A	1785.7447	536.3391
25	A	3172.2065	20.3810
26	A	3210.5671	3.6927
27	A	3700.8041	23.3222
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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