WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-691.368815764 Hartree
ZPE	0.223019 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-691.132374 Hartree
Enthalpy	-691.131430 Hartree
Free Energy	-691.187816 Hartree
Cv	52.198 cal/mol-K
Entropy	118.673 cal/mol-K
Dipole Moment	2.7300 Debye
Server	batch (644238)
CPU time	81628.2 sec

Step	Energy
0	-691.368083508
1	-691.368339230
2	-691.368292715
3	-691.368627593
4	-691.368771542
5	-691.368797704
6	-691.368809306
7	-691.368812748
8	-691.368814022
9	-691.368814839
10	-691.368815428
11	-691.368815764
12	-691.368815764
13	-691.368815764
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.94291	0.03145209210
b	0.34111	0.01137820485
c	0.31624	0.01054863095

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	23.3612	1.8266
2	A	30.4034	0.1497
3	A	47.0804	0.8348
4	A	101.7458	4.7559
5	A	135.6582	0.9883
6	A	169.1739	1.8155
7	A	201.1893	6.1982
8	A	246.9265	7.4042
9	A	260.3536	64.4489
10	A	272.5218	152.9962
11	A	371.3173	6.5256
12	A	408.1123	0.4835
13	A	414.2797	1.7903
14	A	417.1956	1.1577
15	A	450.7619	8.0600
16	A	461.1670	3.2478
17	A	503.9714	12.2429
18	A	618.5479	96.5980
19	A	631.8086	1.2093
20	A	634.7724	0.0750
21	A	656.1737	75.9495
22	A	697.1984	61.4833
23	A	711.5460	56.1419
24	A	717.3471	49.0261
25	A	727.5244	56.2737
26	A	777.9603	16.2520
27	A	793.1808	8.4651
28	A	857.2066	0.5301
29	A	862.1821	0.1346
30	A	866.5728	9.7286
31	A	941.8382	1.8824
32	A	958.7597	3.6127
33	A	993.6937	0.0198
34	A	996.8249	0.9500
35	A	1009.2949	0.2953
36	A	1016.6061	0.1802
37	A	1017.1537	0.8439
38	A	1017.7067	0.5408
39	A	1037.4784	25.7177
40	A	1047.2406	24.3475
41	A	1056.6474	24.3772
42	A	1073.4353	77.0627
43	A	1105.1048	6.5613
44	A	1112.4163	12.0918
45	A	1177.4225	35.3261
46	A	1179.7862	35.7398
47	A	1181.6979	7.2887
48	A	1198.9896	40.6746
49	A	1203.0960	8.6807
50	A	1230.3139	33.0459
51	A	1256.1728	218.4194
52	A	1315.3953	73.9823
53	A	1328.1845	7.3858
54	A	1333.1209	18.9062
55	A	1358.5380	4.9709
56	A	1361.8998	9.5512
57	A	1403.6281	9.0145
58	A	1480.2517	26.9683
59	A	1481.9800	17.0802
60	A	1524.2925	1.6889
61	A	1528.3036	23.4934
62	A	1611.7592	34.1306
63	A	1617.8976	0.9820
64	A	1630.1177	92.9911
65	A	1637.0610	13.9954
66	A	1695.8163	407.6404
67	A	3025.3916	28.4314
68	A	3163.3411	0.7444
69	A	3168.7150	0.2588
70	A	3169.9565	7.5669
71	A	3178.4276	27.1177
72	A	3178.6019	13.1421
73	A	3187.8991	25.2833
74	A	3188.0258	19.2710
75	A	3197.6963	13.5032
76	A	3203.8812	5.4563
77	A	3227.0178	2.7363
78	A	3818.0126	102.4721
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850