WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method	B3LYP
Stoichiometry	C2HCl3O2
Symmetry	CS
Basis	6-31G(d)
RB3LYP Energy	-1607.82814546 Hartree
ZPE	0.033552 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-1607.787179 Hartree
Enthalpy	-1607.786235 Hartree
Free Energy	-1607.828238 Hartree
Cv	24.530 cal/mol-K
Entropy	88.403 cal/mol-K
Dipole Moment	1.9409 Debye
Server	class (62684)
CPU time	130.8 sec

Step	Energy (au)
0	-1607.78467437
1	-1607.82052731
2	-1607.82781439
3	-1607.82811909
4	-1607.82814419
5	-1607.82814546
6	-1607.82814546
7	-1607.82814546
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	1.48217	0.04943986950
b	1.36901	0.04566525820
c	1.24538	0.04154140529

Atom	Symbol	Charge
1	C	-0.359787
2	C	0.623678
3	O	-0.526784
4	H	0.432397
5	O	-0.396429
6	Cl	0.067451
7	Cl	0.092022
8	Cl	0.067451

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A"	35.86 (37.3578)	1.4365
2	A"	177.85 (185.2634)	0.0842
3	A'	183.12 (190.7472)	1.0982
4	A'	260.02 (270.8574)	0.4272
5	A"	269.43 (280.6553)	0.3417
6	A'	279.83 (291.4898)	0.0691
7	A'	398.70 (415.3087)	0.5218
8	A'	411.18 (428.3127)	1.8382
9	A"	538.68 (561.1213)	21.8034
10	A'	626.22 (652.3141)	99.8587
11	A"	661.44 (688.9998)	246.8224
12	A"	790.33 (823.2589)	41.0788
13	A'	793.21 (826.2639)	189.0727
14	A'	902.36 (939.9605)	11.9437
15	A'	1141.63 (1189.1984)	197.3873
16	A'	1326.29 (1381.5519)	45.4823
17	A'	1797.23 (1872.1175)	232.6122
18	A'	3545.15 (3692.8662)	89.1062
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE')