WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ
Method	B3LYP
Stoichiometry	C11H14O3
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-653.465727201 Hartree
ZPE	0.230416 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-653.221077 Hartree
Enthalpy	-653.220133 Hartree
Free Energy	-653.277930 Hartree
Cv	52.600 cal/mol-K
Entropy	121.644 cal/mol-K
Dipole Moment	4.3759 Debye
Server	class (386666)
CPU time	48003.2 sec

Step	Energy (au)
0	-653.418492081
1	-653.452523019
2	-653.456733928
3	-653.461041260
4	-653.460377800
5	-653.462438047
6	-653.461721002
7	-653.462549926
8	-653.462614606
9	-653.462621240
10	-653.462629842
11	-653.462647517
12	-653.462772501
13	-653.410209621
14	-653.463167949
15	-653.463819988
16	-653.464689289
17	-653.465295167
18	-653.464629161
19	-653.464669187
20	-653.465553474
21	-653.465319711
22	-653.465670787
23	-653.465704085
24	-653.465722649
25	-653.465724896
26	-653.465726088
27	-653.465726788
28	-653.465727082
29	-653.465727201
30	-653.465727201
31	-653.465727201
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.99478	0.06653869858
b	0.26823	0.00894718973
c	0.25523	0.00851355640

Atom	Symbol	Charge
1	C	-0.163556
2	O	-0.450545
3	C	0.269264
4	C	-0.028409
5	C	-0.395496
6	C	0.380068
7	C	-0.258756
8	C	-0.236436
9	H	0.090365
10	H	0.109694
11	C	0.315969
12	C	-0.327182
13	C	0.574419
14	C	-0.618751
15	H	0.148301
16	H	0.137533
17	H	0.146128
18	O	-0.471658
19	H	0.142850
20	H	0.122731
21	O	-0.425175
22	H	0.289957
23	H	0.089743
24	H	0.074882
25	H	0.084028
26	H	0.136102
27	H	0.132755
28	H	0.131174

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	26.1849	1.3665
2	A	49.5086	1.5903
3	A	54.4337	1.1412
4	A	77.8257	1.6155
5	A	96.1625	4.3781
6	A	110.9717	0.0675
7	A	168.9577	1.3400
8	A	193.5118	2.7130
9	A	209.9877	6.3503
10	A	241.6179	0.4067
11	A	268.9656	5.3150
12	A	324.3140	2.2215
13	A	335.9656	0.8853
14	A	424.7707	0.7145
15	A	429.8120	2.9453
16	A	457.8406	1.7892
17	A	466.0982	2.0606
18	A	509.5762	16.5876
19	A	555.2006	29.3218
20	A	583.0814	104.3943
21	A	587.9710	24.8066
22	A	612.5889	1.2784
23	A	653.6953	2.0556
24	A	740.4776	0.0416
25	A	753.4098	7.6611
26	A	813.6605	22.4830
27	A	818.6205	1.2950
28	A	840.5549	10.8523
29	A	850.1813	35.3556
30	A	873.9706	13.0943
31	A	941.4140	0.3800
32	A	956.6853	7.0318
33	A	975.5078	14.5763
34	A	981.3628	0.8411
35	A	1029.5367	0.5586
36	A	1059.8187	56.2996
37	A	1076.2733	7.2930
38	A	1089.6654	47.1728
39	A	1135.9252	9.3375
40	A	1171.1536	0.9298
41	A	1181.0473	88.6840
42	A	1195.3485	48.2001
43	A	1203.4699	10.7886
44	A	1213.5282	17.1840
45	A	1223.2431	37.4329
46	A	1252.8127	36.0755
47	A	1275.0168	237.1272
48	A	1335.0258	21.3373
49	A	1339.5032	45.0474
50	A	1351.3994	33.5717
51	A	1368.2456	17.1955
52	A	1390.2603	46.9034
53	A	1428.7068	39.9633
54	A	1443.5547	57.7475
55	A	1454.0277	1.5805
56	A	1463.6320	17.2282
57	A	1475.5154	5.9284
58	A	1476.7671	11.0835
59	A	1493.7030	8.5920
60	A	1505.1237	31.0408
61	A	1548.1088	122.6280
62	A	1616.2721	13.2905
63	A	1652.8804	54.4204
64	A	1754.8325	172.1660
65	A	2978.3884	28.7920
66	A	3003.4162	56.5148
67	A	3014.7277	7.5657
68	A	3028.9799	3.1617
69	A	3053.3922	8.7151
70	A	3059.3469	36.1061
71	A	3083.3471	6.9023
72	A	3128.8896	22.5199
73	A	3136.9856	10.1506
74	A	3148.6865	14.1437
75	A	3179.6432	3.5949
76	A	3195.5401	3.7195
77	A	3203.0073	7.9642
78	A	3737.4114	148.6457
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986