WebMO Job Summary

Overview

Quantity	Value
Route	#N M062X/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C7H6O2
Symmetry	CS
Basis	6-31G(d)
RM062X Energy	-420.647286354 Hartree
ZPE	0.117320 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-420.522920 Hartree
Enthalpy	-420.521976 Hartree
Free Energy	-420.561935 Hartree
Cv	26.910 cal/mol-K
Entropy	84.100 cal/mol-K
Dipole Moment	1.8355 Debye
Server	batch (202891)
CPU time	760.1 sec

Geometry Sequence Energies

Step	Energy
0	-420.646619856
1	-420.647263202
2	-420.647283337
3	-420.647286354
4	-420.647286354
5	-420.647286354
Animation speed
Loop	None Loop Cycle

Rotational Constants

Partial Charges

Atom	Symbol	Charge
1	C	-0.172800
2	C	-0.150399
3	C	-0.172375
4	C	-0.170176
5	C	0.000033
6	C	-0.169400
7	H	0.200958
8	C	0.584824
9	O	-0.482605
10	O	-0.618886
11	H	0.437215
12	H	0.196132
13	H	0.172030
14	H	0.172073
15	H	0.173375

Vibrational Modes

Mode	Symmetry	Frequency (cm-1)	IR (Raman) Intensity	Actions
1	A"	70.3115	1.0046
2	A"	161.2746	0.5980
3	A'	217.6184	1.2456
4	A'	387.3131	5.6140
5	A"	415.2431	1.0173
6	A"	436.6307	6.7788
7	A'	501.9762	5.6275
8	A"	620.5878	66.4567
9	A'	628.9196	0.0274
10	A'	646.3146	54.0780
11	A"	709.1213	5.3526
12	A"	736.7632	147.4939
13	A'	791.9022	15.9556
14	A"	828.0690	0.0518
15	A"	879.7050	0.0003
16	A"	969.2601	1.0486
17	A"	1009.9023	0.5480
18	A'	1023.1701	1.1119
19	A"	1030.6974	0.0435
20	A'	1069.1791	6.9923
21	A'	1116.1876	22.5440
22	A'	1155.1461	45.3218
23	A'	1190.8756	0.3934
24	A'	1205.6978	61.2705
25	A'	1244.2815	208.6187
26	A'	1349.0979	5.3738
27	A'	1371.6448	3.4326
28	A'	1423.8988	162.3735
29	A'	1513.6398	21.4201
30	A'	1560.5103	4.9051
31	A'	1685.3590	3.3664
32	A'	1707.7521	17.4279
33	A'	1890.9465	332.0743
34	A'	3211.8567	1.9971
35	A'	3226.5988	8.5969
36	A'	3234.8293	3.3085
37	A'	3249.4351	7.7820
38	A'	3252.1583	3.0617
39	A'	3773.6113	108.3175
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

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