WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C16H12O3
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-842.466497332 Hartree
ZPE	0.243003 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-842.208598 Hartree
Enthalpy	-842.207654 Hartree
Free Energy	-842.268133 Hartree
Cv	58.042 cal/mol-K
Entropy	127.287 cal/mol-K
Dipole Moment	2.5012 Debye
Server	batch (126991)
CPU time	215819 sec

Step	Energy
0	-842.464345740
1	-842.464441656
2	-842.464652195
3	-842.464987295
4	-842.465338642
5	-842.465483715
6	-842.465651373
7	-842.465733319
8	-842.465800563
9	-842.466000529
10	-842.466134549
11	-842.466056925
12	-842.466159007
13	-842.466231222
14	-842.466256875
15	-842.466288085
16	-842.466325623
17	-842.466359485
18	-842.466464636
19	-842.466446934
20	-842.465353871
21	-842.466404681
22	-842.466456601
23	-842.466466275
24	-842.466484150
25	-842.466494137
26	-842.466496428
27	-842.466497090
28	-842.466497332
29	-842.466497332
30	-842.466497332
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.21493	0.04052570262
b	0.14096	0.00470191949
c	0.13544	0.00451779211

Atom	Symbol	Charge
1	C	0.096867
2	O	-0.359015
3	C	0.160550
4	C	0.342199
5	C	-0.481196
6	C	-0.559750
7	C	0.831266
8	C	-0.269039
9	H	0.138588
10	C	-0.307295
11	C	-0.064091
12	C	0.025132
13	C	0.837247
14	C	0.421237
15	C	-0.306594
16	C	-0.071012
17	C	-0.499932
18	C	-0.777202
19	H	0.143253
20	H	0.127278
21	H	0.128399
22	H	0.128585
23	H	0.157388
24	O	-0.392821
25	H	0.132842
26	H	0.127067
27	H	0.196524
28	H	0.137808
29	O	-0.350960
30	H	0.156762
31	H	0.149914

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	14.0696	0.4943
2	A	35.2209	1.0995
3	A	51.2813	0.6006
4	A	78.4580	0.2112
5	A	128.0501	8.5036
6	A	134.3877	2.0751
7	A	150.0192	2.5395
8	A	174.9974	5.5835
9	A	216.7438	0.1428
10	A	247.9228	1.3306
11	A	297.1778	11.9553
12	A	322.4811	0.5970
13	A	393.0918	5.0250
14	A	413.9113	0.4391
15	A	418.1821	7.5055
16	A	431.0935	2.1473
17	A	432.5426	7.4153
18	A	452.5601	16.5774
19	A	525.5290	6.0303
20	A	563.4681	0.7048
21	A	602.5306	13.8748
22	A	630.6325	0.5146
23	A	647.4116	6.6701
24	A	698.6822	26.8006
25	A	717.9077	23.3868
26	A	733.0552	22.9345
27	A	741.2763	1.7860
28	A	759.4135	10.7214
29	A	761.1154	15.1343
30	A	781.4839	53.8560
31	A	838.6036	3.0749
32	A	850.7018	22.7515
33	A	863.9214	26.0937
34	A	882.0871	0.5316
35	A	895.1205	22.3552
36	A	909.8348	31.5309
37	A	949.5819	16.7897
38	A	973.6162	5.8199
39	A	1002.6630	5.1710
40	A	1014.1071	0.3205
41	A	1022.4495	64.6477
42	A	1023.8239	18.7958
43	A	1032.0198	4.7785
44	A	1037.3736	76.6592
45	A	1040.1712	21.2836
46	A	1064.2991	5.2285
47	A	1098.5429	122.4545
48	A	1111.1262	5.6121
49	A	1126.1866	18.2065
50	A	1156.6477	3.9090
51	A	1162.4972	30.6546
52	A	1181.2703	1.4888
53	A	1197.7790	43.0227
54	A	1209.3298	0.9705
55	A	1245.0270	4.2317
56	A	1254.9681	337.9715
57	A	1275.1928	34.6242
58	A	1284.2810	247.6734
59	A	1329.4850	9.8571
60	A	1331.4369	11.0560
61	A	1348.8376	6.1668
62	A	1408.4046	135.9829
63	A	1443.3661	1.1681
64	A	1454.9195	17.6781
65	A	1494.3031	22.1477
66	A	1503.4838	18.2402
67	A	1537.6994	19.8848
68	A	1541.0711	194.1867
69	A	1556.4417	185.4936
70	A	1658.6240	6.2108
71	A	1667.7037	96.7195
72	A	1672.9843	133.5433
73	A	1685.1970	42.2444
74	A	1708.2737	71.8997
75	A	1780.1424	146.8408
76	A	3081.7554	103.8971
77	A	3130.2958	7.3402
78	A	3176.2784	2.1143
79	A	3182.1205	22.5741
80	A	3186.9240	2.6682
81	A	3190.9592	1.7929
82	A	3202.0871	5.2483
83	A	3204.4363	0.6608
84	A	3214.1132	0.9043
85	A	3216.8711	5.0197
86	A	3221.1789	6.7927
87	A	3278.6737	33.6259
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY