WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C7H6O2
Symmetry	CS
Basis	6-311+G(2d,p)
RB3LYP Energy	-420.958915125 Hartree
ZPE	0.115138 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-420.836632 Hartree
Enthalpy	-420.835688 Hartree
Free Energy	-420.875887 Hartree
Cv	27.370 cal/mol-K
Entropy	84.607 cal/mol-K
Dipole Moment	2.1343 Debye
Server	batch (686206)
CPU time	6520.3 sec

Step	Energy
0	-420.916239462
1	-420.952323677
2	-420.958713623
3	-420.958900145
4	-420.958914550
5	-420.958915125
6	-420.958915125
7	-420.958915125
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	3.89438	0.12990253411
b	1.22747	0.04094399199
c	0.93330	0.03113153700

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	62.5434	0.9559
2	A"	157.9204	0.7217
3	A'	216.7314	1.5853
4	A'	383.4294	4.5803
5	A"	413.9128	0.6874
6	A"	434.0200	11.3261
7	A'	496.8283	6.2422
8	A"	580.4686	66.5810
9	A'	633.9250	0.6499
10	A'	639.9622	47.9090
11	A"	701.3101	12.1592
12	A"	726.6262	123.1435
13	A'	775.8596	7.5207
14	A"	822.1599	0.0003
15	A"	862.9408	0.0581
16	A"	959.7866	1.2961
17	A"	993.9523	0.0527
18	A"	1008.2926	0.0612
19	A'	1021.2109	0.0880
20	A'	1046.4734	19.2467
21	A'	1089.2128	117.9699
22	A'	1113.6844	41.1687
23	A'	1185.7341	0.7931
24	A'	1190.8707	157.7894
25	A'	1211.4916	78.3079
26	A'	1335.6996	2.2925
27	A'	1354.9195	3.7825
28	A'	1368.7073	107.4243
29	A'	1486.0949	15.4089
30	A'	1528.8935	1.4517
31	A'	1620.9561	5.5199
32	A'	1641.2929	18.4343
33	A'	1776.9575	377.8326
34	A'	3164.8477	0.4033
35	A'	3176.7305	10.3268
36	A'	3185.8809	12.2785
37	A'	3199.9245	4.0848
38	A'	3207.0128	2.2141
39	A'	3762.5754	98.7751
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)