WebMO Job Summary

Quantity	Value
Route	#N M062X/6-311+G(2d,p) OPT=(maxcycle=100) FREQ Geom=Connectivity
Stoichiometry	C16H12O3
Symmetry	C1
Basis	6-311+G(2d,p)
RM062X Energy	-842.47452832 Hartree
ZPE	0.242339 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-842.216995 Hartree
Enthalpy	-842.216051 Hartree
Free Energy	-842.277427 Hartree
Cv	58.421 cal/mol-K
Entropy	129.177 cal/mol-K
Dipole Moment	3.2735 Debye
Server	batch (126998)
CPU time	162935.6 sec

Step	Energy
0	-842.474235877
1	-842.474241969
2	-842.474258125
3	-842.474291595
4	-842.474245305
5	-842.474238966
6	-842.474229315
7	-842.473829351
8	-842.471190157
9	-842.474292604
10	-842.472493618
11	-842.474304970
12	-842.474000535
13	-842.474471266
14	-842.474447088
15	-842.474503583
16	-842.474520751
17	-842.474522528
18	-842.474523551
19	-842.474524664
20	-842.474526957
21	-842.474528073
22	-842.474528320
23	-842.474528320
24	-842.474528320
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.48804	0.04963567162
b	0.12301	0.00410317194
c	0.11446	0.00381797463

Atom	Symbol	Charge
1	C	0.078738
2	O	-0.357275
3	C	0.261982
4	C	0.435376
5	C	-0.724468
6	C	-0.303605
7	C	0.647906
8	C	-0.341804
9	H	0.147676
10	C	-0.134348
11	C	0.061517
12	C	-0.246557
13	C	0.896454
14	C	0.382154
15	C	-0.279243
16	C	-0.058337
17	C	-0.496467
18	C	-0.724088
19	H	0.135569
20	H	0.125920
21	H	0.128299
22	H	0.128287
23	H	0.157353
24	O	-0.434800
25	H	0.117231
26	H	0.169353
27	H	0.130064
28	H	0.138707
29	O	-0.353396
30	H	0.153228
31	H	0.158575

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	14.6798	0.4976
2	A	38.6032	0.3396
3	A	53.1713	0.3960
4	A	66.0810	0.0627
5	A	82.6347	0.8568
6	A	127.6137	13.1053
7	A	146.6332	0.8106
8	A	194.6833	0.1074
9	A	201.7761	0.1405
10	A	210.7099	1.2706
11	A	261.0735	1.7502
12	A	295.7404	5.7241
13	A	370.5382	0.4663
14	A	397.3214	3.4991
15	A	416.1851	0.1934
16	A	424.9115	5.5670
17	A	435.5047	5.2068
18	A	454.0855	13.6024
19	A	522.5046	5.7666
20	A	554.1135	27.3500
21	A	605.8122	12.6518
22	A	632.6991	0.2742
23	A	638.9378	22.1388
24	A	688.1873	14.0467
25	A	707.2052	3.3740
26	A	717.0622	55.3649
27	A	745.6390	1.0451
28	A	759.8862	2.2982
29	A	785.0603	7.5880
30	A	802.2726	35.9228
31	A	835.3254	21.8616
32	A	848.1554	17.4092
33	A	878.0140	2.8852
34	A	885.0287	14.6416
35	A	891.0469	9.9460
36	A	912.8552	1.8222
37	A	955.7046	3.4392
38	A	961.2523	7.8619
39	A	965.5429	2.8307
40	A	1007.8235	0.6032
41	A	1020.2120	53.7514
42	A	1023.9924	18.7126
43	A	1027.6653	14.7772
44	A	1029.1837	9.9160
45	A	1048.8422	158.8701
46	A	1066.7058	21.9132
47	A	1099.2391	126.3974
48	A	1116.3563	1.0987
49	A	1127.0615	31.5187
50	A	1155.7124	10.6187
51	A	1171.4775	11.1745
52	A	1179.6869	1.8373
53	A	1203.8992	41.5326
54	A	1212.5075	3.0698
55	A	1236.0615	14.2343
56	A	1249.6748	73.9371
57	A	1284.4468	607.9910
58	A	1307.3126	30.1842
59	A	1329.6830	4.9903
60	A	1345.1253	4.6673
61	A	1349.3088	30.9258
62	A	1369.7994	21.3418
63	A	1399.8513	257.2322
64	A	1439.7158	1.3379
65	A	1493.9948	16.6657
66	A	1497.1717	6.0459
67	A	1542.8885	97.0222
68	A	1543.7769	108.1471
69	A	1559.5767	244.9916
70	A	1655.2564	13.6378
71	A	1675.2137	293.7241
72	A	1680.8194	51.7280
73	A	1681.8766	114.3099
74	A	1707.5003	90.7794
75	A	1780.6929	149.7528
76	A	3074.5078	108.9244
77	A	3165.4804	0.0466
78	A	3175.9719	0.6355
79	A	3176.1580	19.0260
80	A	3193.5601	6.6219
81	A	3197.3806	4.0002
82	A	3198.8684	0.6862
83	A	3209.3423	0.4430
84	A	3211.5908	0.3009
85	A	3216.3699	12.3719
86	A	3224.2012	4.3337
87	A	3226.6697	2.8711
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ