WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C14H12O2
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-691.154828104 Hartree
ZPE	0.224921 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-690.916826 Hartree
Enthalpy	-690.915881 Hartree
Free Energy	-690.971407 Hartree
Cv	51.286 cal/mol-K
Entropy	116.864 cal/mol-K
Dipole Moment	3.9396 Debye
Server	batch (74457)
CPU time	9250.3 sec

Geometry Sequence Energies

Step	Energy
0	-691.066744748
1	-691.139045175
2	-691.143326115
3	-691.142935415
4	-691.144413145
5	-691.146113460
6	-691.148484672
7	-691.150751486
8	-691.151909797
9	-691.152745475
10	-691.153596593
11	-691.154312349
12	-691.154545741
13	-691.154617905
14	-691.154679635
15	-691.154726685
16	-691.154764997
17	-691.154788039
18	-691.154806981
19	-691.154821734
20	-691.154827851
21	-691.154828104
22	-691.154828104
23	-691.154828104
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.015026
2	C	0.365808
3	C	0.092343
4	C	-0.164240
5	C	-0.138186
6	C	-0.115851
7	C	-0.132591
8	C	-0.152237
9	H	0.166806
10	H	0.142189
11	H	0.141996
12	H	0.140974
13	H	0.144682
14	O	-0.493512
15	C	0.185888
16	C	-0.193950
17	C	-0.129558
18	C	-0.127551
19	C	-0.127759
20	C	-0.174630
21	H	0.143319
22	H	0.133904
23	H	0.131915
24	H	0.131488
25	H	0.127476
26	O	-0.630173
27	H	0.410258
28	H	0.136216

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	27.4699	0.0318
2	A	34.0546	0.2068
3	A	53.0027	0.0964
4	A	92.1683	0.2827
5	A	150.5890	0.2199
6	A	156.1048	0.6331
7	A	191.7322	3.7616
8	A	248.4309	6.1757
9	A	310.9043	4.0910
10	A	363.0339	4.7876
11	A	395.8685	22.1645
12	A	412.6730	0.0781
13	A	416.2444	1.2679
14	A	431.8328	7.0063
15	A	483.3288	19.3905
16	A	492.2151	44.4164
17	A	531.3651	19.2819
18	A	607.1407	35.7961
19	A	630.7616	0.1037
20	A	633.5895	0.2356
21	A	682.5584	5.6750
22	A	699.1663	10.8885
23	A	709.5399	33.2591
24	A	716.7620	41.1488
25	A	776.1898	24.6480
26	A	782.2028	7.8086
27	A	856.3426	8.1812
28	A	860.1433	0.1890
29	A	863.5619	0.4682
30	A	873.7692	1.4041
31	A	931.3614	1.3512
32	A	952.2287	2.5954
33	A	969.2249	0.0455
34	A	985.1266	0.5645
35	A	994.4558	34.4379
36	A	997.6126	68.2753
37	A	1011.4720	1.4287
38	A	1018.7242	1.2325
39	A	1019.9981	1.5335
40	A	1057.4629	1.8537
41	A	1059.1437	1.2790
42	A	1105.7857	38.1288
43	A	1117.2212	6.2267
44	A	1126.7432	73.8922
45	A	1193.3538	0.1282
46	A	1195.5679	1.6548
47	A	1207.1524	37.6244
48	A	1213.2433	10.4521
49	A	1217.6410	5.5445
50	A	1236.9769	15.1521
51	A	1290.2762	155.7589
52	A	1323.9670	72.1100
53	A	1353.2755	23.8872
54	A	1367.2280	2.3547
55	A	1371.0983	3.8634
56	A	1389.2398	3.3340
57	A	1459.8736	139.8300
58	A	1496.6775	14.9104
59	A	1504.0791	4.4350
60	A	1542.6176	1.6125
61	A	1544.3940	5.0792
62	A	1637.1210	12.8278
63	A	1645.8918	1.3180
64	A	1659.0666	26.4408
65	A	1662.0540	1.6044
66	A	1744.3884	136.9875
67	A	3030.7983	31.8159
68	A	3171.0759	10.0428
69	A	3183.8666	0.1859
70	A	3188.9975	0.3311
71	A	3192.6226	11.6382
72	A	3200.7234	10.9577
73	A	3201.2667	30.5765
74	A	3210.6356	24.5423
75	A	3210.9805	19.8825
76	A	3229.4070	6.4225
77	A	3232.7030	5.0112
78	A	3591.1735	96.6685
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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