WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C15H14O
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-655.174588373 Hartree
ZPE	0.247233 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-654.913012 Hartree
Enthalpy	-654.912067 Hartree
Free Energy	-654.972499 Hartree
Cv	54.513 cal/mol-K
Entropy	127.189 cal/mol-K
Dipole Moment	3.7851 Debye
Server	batch (127032)
CPU time	78127.8 sec

Step	Energy
0	-655.174497847
1	-655.174577488
2	-655.174577899
3	-655.174579037
4	-655.174580287
5	-655.174584810
6	-655.174586201
7	-655.174588336
8	-655.174588393
9	-655.174588383
10	-655.174588373
11	-655.174588373
12	-655.174588373
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	2.23876	0.07467699538
b	0.20358	0.00679069785
c	0.19041	0.00635139394

Atom	Symbol	Charge
1	C	-0.682011
2	C	0.651262
3	C	-0.309949
4	C	-0.451516
5	C	1.003272
6	C	-0.574406
7	C	-0.574450
8	H	0.125734
9	H	0.134722
10	C	0.740868
11	C	-0.499609
12	C	-0.034079
13	C	0.735145
14	C	-0.707941
15	C	-0.674101
16	H	0.134398
17	H	0.137307
18	C	0.285123
19	C	-0.623312
20	H	0.186362
21	H	0.177865
22	H	0.177932
23	O	-0.425297
24	H	0.164867
25	H	0.136962
26	H	0.136039
27	H	0.129193
28	H	0.153939
29	H	0.164791
30	H	0.180891

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	2.4321	0.1452
2	A	44.7922	0.2397
3	A	49.8958	3.1034
4	A	72.5510	0.4684
5	A	80.4039	0.9766
6	A	134.1457	1.4756
7	A	187.2044	0.0810
8	A	194.5412	2.3833
9	A	233.7362	0.5399
10	A	241.1987	2.7551
11	A	315.6628	0.3945
12	A	357.2383	0.4324
13	A	403.0617	0.4722
14	A	417.5544	0.6758
15	A	424.2259	6.4871
16	A	425.1154	0.1305
17	A	478.4722	7.5656
18	A	513.6521	7.2264
19	A	549.8518	7.8066
20	A	586.8252	11.8591
21	A	606.3290	12.8048
22	A	646.0849	0.6093
23	A	653.5372	17.6633
24	A	659.0069	1.2676
25	A	739.5586	0.3443
26	A	764.3278	2.7729
27	A	778.2092	5.1497
28	A	831.9743	54.9570
29	A	837.2054	10.3980
30	A	855.3370	0.4937
31	A	871.7138	4.9681
32	A	890.0993	15.8867
33	A	968.8398	32.6662
34	A	974.2567	3.1044
35	A	988.7973	0.9574
36	A	996.5004	0.4015
37	A	1010.1384	1.7511
38	A	1022.4912	0.5403
39	A	1029.6150	14.1489
40	A	1044.4680	0.0906
41	A	1051.0742	0.6592
42	A	1065.9256	2.7030
43	A	1066.6463	5.0353
44	A	1108.9301	3.9897
45	A	1142.9296	3.7639
46	A	1150.1219	7.4624
47	A	1211.0952	1.0359
48	A	1216.7334	29.4245
49	A	1251.4447	0.3092
50	A	1293.4484	26.5972
51	A	1302.7057	195.4037
52	A	1323.0909	20.4795
53	A	1328.5537	2.7132
54	A	1344.0367	3.8165
55	A	1344.8636	0.7619
56	A	1391.5181	86.0846
57	A	1416.6335	0.5318
58	A	1443.3820	15.7239
59	A	1465.3176	17.3015
60	A	1475.6760	9.9472
61	A	1481.8611	11.4484
62	A	1490.1720	6.8028
63	A	1500.9444	10.5154
64	A	1550.5048	11.7203
65	A	1579.3079	15.4701
66	A	1628.5547	6.8681
67	A	1651.0466	7.0959
68	A	1684.9661	107.6097
69	A	1692.5544	1.1779
70	A	1812.9781	264.9477
71	A	3052.2708	22.0708
72	A	3054.4906	1.5131
73	A	3116.6135	8.6172
74	A	3122.9154	2.5747
75	A	3137.8122	7.8602
76	A	3160.3810	9.2054
77	A	3164.1882	8.2455
78	A	3170.2925	7.4479
79	A	3179.2722	7.1792
80	A	3181.4003	0.0360
81	A	3194.2765	3.6277
82	A	3204.3436	2.6788
83	A	3213.5862	3.3854
84	A	3222.8333	2.0026
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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