WebMO Job Summary

Quantity	Value
Route	#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry	C8H8O2
Symmetry	C1
Basis	CC-pVTZ
RM062X Energy	-460.124646975 Hartree
ZPE	0.144322 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-459.971460 Hartree
Enthalpy	-459.970515 Hartree
Free Energy	-460.014973 Hartree
Cv	32.968 cal/mol-K
Entropy	93.568 cal/mol-K
Dipole Moment	1.8971 Debye
Server	chem344 (2214031)
CPU time	55178.3 sec

Step	Energy
0	-460.105394280
1	-460.123263558
2	-460.124530876
3	-460.124616479
4	-460.124617948
5	-460.124618332
6	-460.124618650
7	-460.124618622
8	-460.124620387
9	-460.074450232
10	-460.124620393
11	-460.124580746
12	-460.124022736
13	-460.124622779
14	-460.122138592
15	-460.124622770
16	-460.124634334
17	-460.124563819
18	-460.124643434
19	-460.124645045
20	-460.124646448
21	-460.124646829
22	-460.124646600
23	-460.124646975
24	-460.124646975
25	-460.124646975
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.65056	0.08841316482
b	0.95088	0.03171794268
c	0.70286	0.02344488600

Atom	Symbol	Charge
1	C	-0.376266
2	C	0.059288
3	C	-0.109019
4	C	-0.094221
5	C	-0.122956
6	C	-0.062592
7	C	-0.094458
8	H	0.143719
9	C	0.350466
10	O	-0.319922
11	H	0.268965
12	O	-0.352921
13	H	0.135432
14	H	0.101941
15	H	0.109663
16	H	0.104951
17	H	0.131724
18	H	0.126205

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	58.3679	1.6034
2	A	65.5776	0.2238
3	A	154.8794	1.2283
4	A	184.3241	1.5904
5	A	221.2719	1.2561
6	A	336.8335	1.1144
7	A	393.5737	3.5170
8	A	435.0420	5.0847
9	A	494.2540	1.3582
10	A	502.2663	5.2862
11	A	548.5520	1.2114
12	A	610.6891	89.9401
13	A	653.2134	46.2692
14	A	714.3596	1.2459
15	A	747.2162	24.4417
16	A	775.0915	91.6771
17	A	849.0027	0.3668
18	A	912.0190	5.5051
19	A	943.8902	0.7644
20	A	981.1114	1.9172
21	A	1018.5114	0.3045
22	A	1028.1155	0.1485
23	A	1029.0759	0.5552
24	A	1074.5649	5.3087
25	A	1124.8196	12.5036
26	A	1141.5981	29.2731
27	A	1190.3790	49.2940
28	A	1207.2576	246.4615
29	A	1265.7487	23.6654
30	A	1322.9659	7.3150
31	A	1345.8799	4.3320
32	A	1398.2089	130.7685
33	A	1423.8753	3.4325
34	A	1477.8782	35.4319
35	A	1494.8328	10.7691
36	A	1512.2561	24.2828
37	A	1540.3077	3.5834
38	A	1667.9878	8.0053
39	A	1691.4058	12.7444
40	A	1853.5976	347.5220
41	A	3058.9567	15.9375
42	A	3122.9367	8.7765
43	A	3145.5759	8.9542
44	A	3184.4158	5.9764
45	A	3203.2096	4.9304
46	A	3207.3340	0.9662
47	A	3216.9435	4.4646
48	A	3819.7319	124.8236
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS