WebMO Job Summary
254257: CH2Cl2 DCM, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
CH
2
Cl
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-959.696354127 Hartree
ZPE
0.029632 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-959.663152 Hartree
Enthalpy
-959.662208 Hartree
Free Energy
-959.692897 Hartree
C
v
10.167 cal/mol-K
Entropy
64.590 cal/mol-K
Dipole Moment
1.8525 Debye
Server
batch (259604)
CPU time
85.5 sec
Geometry Sequence Energies
Step
Energy
0
-959.694572788
1
-959.696263266
2
-959.696348279
3
-959.696354127
4
-959.696354127
5
-959.696354127
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
32.18617
1.07361506739
b
3.19496
0.10657239416
c
2.96195
0.09880001718
Partial Charges
Atom
Symbol
Charge
1
C
-0.444798
2
Cl
-0.019556
3
Cl
-0.019556
4
H
0.241954
5
H
0.241954
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A1
283.2887
0.6009
2
A1
704.7318
14.8579
3
B2
728.2758
161.0395
4
B1
914.2364
2.1071
5
A2
1196.3085
0.0000
6
B2
1321.0486
54.9690
7
A1
1489.5683
0.0801
8
A1
3145.1101
8.8136
9
B1
3224.1747
0.4703
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810)