WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C7H8O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-346.87709232 Hartree
ZPE	0.132451 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-346.737741 Hartree
Enthalpy	-346.736796 Hartree
Free Energy	-346.775748 Hartree
Cv	26.459 cal/mol-K
Entropy	81.981 cal/mol-K
Dipole Moment	1.3349 Debye
Server	batch (202846)
CPU time	5384.2 sec

Geometry Sequence Energies

Step	Energy
0	-346.869297538
1	-346.873828690
2	-346.876861534
3	-346.877061972
4	-346.877089276
5	-346.877092320
6	-346.877092320
7	-346.877092320
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.143430
2	O	-0.445090
3	C	0.304037
4	C	0.088845
5	C	-0.311017
6	C	-0.090259
7	C	-0.056878
8	C	-0.160833
9	H	0.089531
10	H	0.082916
11	H	0.079845
12	H	0.081182
13	H	0.084518
14	H	0.135423
15	H	0.130604
16	H	0.130605

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A	90.9030	4.2815
2	A	206.2693	0.1049
3	A	258.5253	2.4443
4	A	269.0161	0.4252
5	A	425.0322	0.0001
6	A	447.9830	0.8829
7	A	517.4948	10.8265
8	A	562.2555	6.8648
9	A	631.4453	0.4837
10	A	700.4019	29.1795
11	A	763.0723	59.1918
12	A	798.7289	15.5460
13	A	823.0283	0.2643
14	A	891.1457	6.7658
15	A	963.6733	0.1166
16	A	982.6005	0.1819
17	A	1013.2818	2.1814
18	A	1041.6332	3.4439
19	A	1064.5665	54.3189
20	A	1102.8453	10.2521
21	A	1170.2261	0.8901
22	A	1180.2350	3.4905
23	A	1196.5132	19.0562
24	A	1204.3528	9.6662
25	A	1271.3406	219.4777
26	A	1333.0482	28.6647
27	A	1360.5532	8.4787
28	A	1474.4086	7.3073
29	A	1490.5377	4.9067
30	A	1493.7612	8.6402
31	A	1506.5067	26.9816
32	A	1531.9760	85.2626
33	A	1623.8137	22.3864
34	A	1640.8854	71.1220
35	A	3005.0902	51.2721
36	A	3061.3947	35.9084
37	A	3129.8424	20.4789
38	A	3162.4929	1.7627
39	A	3169.7459	10.4852
40	A	3184.8780	18.5290
41	A	3191.9142	9.8484
42	A	3201.6376	5.0246
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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