WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C3H6O3
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-343.605337254 Hartree
ZPE	0.095435 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-343.503254 Hartree
Enthalpy	-343.502310 Hartree
Free Energy	-343.540640 Hartree
Cv	22.996 cal/mol-K
Entropy	80.673 cal/mol-K
Dipole Moment	2.3435 Debye
Server	batch (427890)
CPU time	1359 sec

Step	Energy
0	-343.596862319
1	-343.597853678
2	-343.597426223
3	-343.598157133
4	-343.598267066
5	-343.598627170
6	-343.598894775
7	-343.599879679
8	-343.600755443
9	-343.601882172
10	-343.603837205
11	-343.604800200
12	-343.605078237
13	-343.604915870
14	-343.605291362
15	-343.605313936
16	-343.605332691
17	-343.605336848
18	-343.605337199
19	-343.605337254
20	-343.605337254
21	-343.605337254
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	5.11124	0.17049261459
b	3.25558	0.10859445970
c	2.24425	0.07486012206

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	41.5649	4.3069
2	A	232.8236	2.1955
3	A	246.5372	1.2374
4	A	316.8693	22.0944
5	A	334.4648	64.0819
6	A	404.3933	13.3726
7	A	498.6823	15.1569
8	A	597.7980	49.7560
9	A	648.7149	46.4766
10	A	745.9629	62.8012
11	A	809.1152	28.1050
12	A	940.2989	0.9601
13	A	1060.7335	49.6589
14	A	1115.5169	28.9983
15	A	1162.6859	247.0326
16	A	1204.4462	55.1357
17	A	1291.6386	29.0827
18	A	1367.9306	99.3988
19	A	1374.9900	13.2515
20	A	1429.2680	9.2722
21	A	1471.6487	18.9055
22	A	1523.1112	10.0474
23	A	1528.9210	1.4969
24	A	1829.8789	260.2197
25	A	3021.5582	27.7108
26	A	3063.2914	14.1375
27	A	3138.5163	22.4636
28	A	3148.6080	15.5145
29	A	3661.1372	72.4408
30	A	3679.8418	52.3376
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492