WebMO Job Summary

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C17H19NO3
Symmetry	C1
Basis	6-31G(d)
RM062X Energy	-939.278096985 Hartree
ZPE	0.334176 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-938.923908 Hartree
Enthalpy	-938.922964 Hartree
Free Energy	-938.994307 Hartree
Cv	75.895 cal/mol-K
Entropy	150.155 cal/mol-K
Dipole Moment	5.1231 Debye
Server	batch (203290)
CPU time	23969.2 sec

Step	Energy
0	-939.276781314
1	-939.277934962
2	-939.277964730
3	-939.278003494
4	-939.278061676
5	-939.278068873
6	-939.278075554
7	-939.278075754
8	-939.278088064
9	-939.278092921
10	-939.278094184
11	-939.278095337
12	-939.278095696
13	-939.278096010
14	-939.278096339
15	-939.278096542
16	-939.278096814
17	-939.278096959
18	-939.278096985
19	-939.278096985
20	-939.278096985
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	0.56791	0.01894343853
b	0.15043	0.00501780468
c	0.13879	0.00462953608

Atom	Symbol	Charge
1	C	-0.238882
2	O	-0.576552
3	C	0.334352
4	C	-0.265504
5	C	0.087853
6	C	-0.187449
7	C	-0.198097
8	C	0.301142
9	O	-0.677540
10	H	0.448526
11	H	0.179347
12	H	0.167525
13	C	-0.239006
14	N	-0.550848
15	C	0.251734
16	C	-0.136063
17	C	-0.218071
18	C	0.124861
19	C	-0.212394
20	C	-0.175431
21	H	0.160467
22	H	0.155222
23	C	-0.546060
24	H	0.185125
25	H	0.173872
26	H	0.169535
27	H	0.158754
28	H	0.185516
29	C	0.583291
30	C	-0.581075
31	H	0.180966
32	H	0.193111
33	H	0.206079
34	O	-0.501235
35	H	0.199107
36	H	0.169566
37	H	0.157228
38	H	0.192567
39	H	0.168927
40	H	0.169531

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	16.1321	0.6025
2	A	27.1857	0.3960
3	A	53.9032	0.9019
4	A	67.3035	0.5300
5	A	70.8575	0.0987
6	A	75.5421	3.5333
7	A	87.2897	3.1456
8	A	97.0673	2.7584
9	A	135.4648	0.9183
10	A	154.3024	1.0080
11	A	175.3319	1.1260
12	A	184.5005	1.0003
13	A	212.9596	0.6588
14	A	241.1083	0.3343
15	A	276.4188	3.1826
16	A	298.2994	0.6523
17	A	316.0423	1.3708
18	A	322.9281	0.6080
19	A	359.1076	5.5828
20	A	366.3688	4.0961
21	A	383.3157	1.3643
22	A	409.5906	5.0573
23	A	421.5703	0.3465
24	A	429.8702	0.8163
25	A	450.3896	78.9847
26	A	472.5266	35.6861
27	A	503.3329	2.9700
28	A	523.5959	11.5670
29	A	540.3328	2.9942
30	A	567.1105	13.2246
31	A	581.2123	8.2109
32	A	601.7097	2.8684
33	A	611.6585	15.8557
34	A	645.3472	14.3123
35	A	656.6572	1.4121
36	A	708.9242	0.5108
37	A	720.2800	5.3837
38	A	738.6020	13.3297
39	A	763.6202	5.8794
40	A	823.4338	13.5886
41	A	832.9691	10.2562
42	A	847.2911	9.8924
43	A	853.3479	32.6424
44	A	863.0505	1.5913
45	A	866.8136	7.1967
46	A	907.2404	15.7358
47	A	954.6999	7.4372
48	A	962.9293	1.9908
49	A	974.9364	0.1982
50	A	990.2359	0.0881
51	A	1007.8457	36.8521
52	A	1018.1235	0.5840
53	A	1040.1821	4.5244
54	A	1064.0984	13.1930
55	A	1068.8687	2.4638
56	A	1077.1339	11.8295
57	A	1109.3394	30.2756
58	A	1150.8021	5.1539
59	A	1164.3145	12.4250
60	A	1183.8286	22.7582
61	A	1195.0989	1.1095
62	A	1210.6725	32.6807
63	A	1219.1139	5.2838
64	A	1232.3832	13.2469
65	A	1257.7469	80.4041
66	A	1261.1283	4.2918
67	A	1275.3639	66.8168
68	A	1307.8406	178.7948
69	A	1318.0196	76.1760
70	A	1327.1024	20.7859
71	A	1345.5846	216.9194
72	A	1347.5418	44.3458
73	A	1348.6184	38.6663
74	A	1391.7860	42.5132
75	A	1412.4548	13.5805
76	A	1442.0394	0.6382
77	A	1444.2270	59.7515
78	A	1451.7782	242.7901
79	A	1476.7617	36.1449
80	A	1496.8638	8.3294
81	A	1499.0783	65.7038
82	A	1517.5310	5.8683
83	A	1521.4826	16.0083
84	A	1524.2771	0.1029
85	A	1527.9762	21.1545
86	A	1529.1049	18.8053
87	A	1530.1199	4.6564
88	A	1545.5248	51.5592
89	A	1584.3431	119.3056
90	A	1597.2387	257.2859
91	A	1674.4094	2.5802
92	A	1704.6397	13.1921
93	A	1714.0440	5.6633
94	A	1717.3097	20.8886
95	A	1836.3361	295.9170
96	A	3070.8425	37.2868
97	A	3080.1745	28.4139
98	A	3089.8379	0.1726
99	A	3097.5576	25.1821
100	A	3138.1152	30.3712
101	A	3146.8173	13.1614
102	A	3148.3210	8.9877
103	A	3164.2894	12.3946
104	A	3167.0168	3.2661
105	A	3205.9209	22.8984
106	A	3206.3422	17.7010
107	A	3206.8527	5.8371
108	A	3212.1211	2.9311
109	A	3215.3340	3.9469
110	A	3222.6485	10.0850
111	A	3225.7066	0.7539
112	A	3240.0320	2.2587
113	A	3255.6939	2.2034
114	A	3777.9148	123.4411
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2