WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry	C16H14O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-768.572677741 Hartree
ZPE	0.258341 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-768.298733 Hartree
Enthalpy	-768.297788 Hartree
Free Energy	-768.359493 Hartree
Cv	59.794 cal/mol-K
Entropy	129.868 cal/mol-K
Dipole Moment	4.8451 Debye
Server	batch (569595)
CPU time	14904.4 sec

Step	Energy
0	-768.489222272
1	-768.551971226
2	-768.571957042
3	-768.572490660
4	-768.572639308
5	-768.572660920
6	-768.572665736
7	-768.572670644
8	-768.572674683
9	-768.572676919
10	-768.572677534
11	-768.572677612
12	-768.572677669
13	-768.572677741
14	-768.572677741
15	-768.572677741
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.56460	0.05218943833
b	0.13026	0.00434500590
c	0.12066	0.00402478437

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	24.1804	2.3006
2	A	30.2766	0.1412
3	A	48.6396	0.9910
4	A	60.5005	0.4250
5	A	104.6457	7.4378
6	A	118.0010	1.6947
7	A	150.3048	2.0662
8	A	191.4075	0.8570
9	A	197.9752	0.2499
10	A	206.4531	0.0659
11	A	254.8566	1.0326
12	A	259.8724	1.9676
13	A	318.1828	22.6842
14	A	380.4262	3.2384
15	A	414.1544	0.5835
16	A	418.6433	11.0907
17	A	428.5105	0.6065
18	A	446.5783	17.3270
19	A	459.1815	0.3796
20	A	521.5749	7.1517
21	A	533.5973	14.0895
22	A	564.5059	96.4825
23	A	631.0069	1.3244
24	A	650.9295	10.4999
25	A	670.1125	37.0391
26	A	691.8612	1.4090
27	A	708.5815	45.9170
28	A	734.9949	20.5445
29	A	760.6406	6.1539
30	A	801.3973	42.4836
31	A	825.8897	2.4542
32	A	836.1961	24.0626
33	A	846.2510	76.6493
34	A	865.2352	1.0443
35	A	886.0104	4.0550
36	A	908.6220	3.6280
37	A	951.3932	0.9615
38	A	958.9484	0.9402
39	A	966.7658	0.3739
40	A	987.0451	0.9425
41	A	1013.4641	0.3391
42	A	1016.0915	14.9173
43	A	1024.6371	6.2709
44	A	1039.1079	27.4041
45	A	1044.1799	226.9172
46	A	1057.0556	101.0118
47	A	1064.4787	170.6964
48	A	1115.2682	2.8751
49	A	1146.8718	24.0684
50	A	1181.3498	1.4600
51	A	1188.5897	22.7919
52	A	1203.2669	579.9967
53	A	1210.1410	8.8707
54	A	1216.4192	25.6222
55	A	1238.3685	504.0236
56	A	1247.3329	9.2544
57	A	1301.8555	571.2201
58	A	1332.0868	181.2186
59	A	1337.9098	21.7907
60	A	1351.9363	162.4385
61	A	1362.0720	11.6433
62	A	1370.3946	7.3162
63	A	1391.3024	72.3064
64	A	1472.3284	150.2802
65	A	1490.8232	12.8003
66	A	1496.8198	59.4952
67	A	1514.1784	9.5246
68	A	1524.8083	70.4637
69	A	1538.8369	0.5752
70	A	1560.9452	297.4940
71	A	1606.2985	785.9883
72	A	1623.3903	396.5018
73	A	1636.4377	368.3633
74	A	1654.0900	152.8996
75	A	1667.3116	15.4109
76	A	1718.1810	266.3040
77	A	3046.1374	97.7631
78	A	3113.2199	44.8116
79	A	3170.1000	5.2292
80	A	3173.1433	31.3848
81	A	3190.5791	0.7508
82	A	3192.6561	15.9737
83	A	3199.4150	19.1432
84	A	3202.4368	6.1370
85	A	3209.6088	49.7485
86	A	3216.3618	11.7341
87	A	3219.3882	4.1556
88	A	3225.2628	23.5034
89	A	3231.0696	27.3923
90	A	3236.1007	18.0122
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA