WebMO Job Summary
556915: Cl2 chlorine in water, Optimize + Vib Freq - Gaussian
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Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
Cl
2
Symmetry
D*H
Basis
6-31G(d)
RB3LYP Energy
-920.35081629 Hartree
ZPE
0.001181 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-920.347064 Hartree
Enthalpy
-920.346120 Hartree
Free Energy
-920.371486 Hartree
C
v
6.177 cal/mol-K
Entropy
53.387 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (569978)
CPU time
196.3 sec
Geometry Sequence Energies
Step
Energy
0
-920.349418959
1
-920.350561484
2
-920.350816290
3
-920.350816290
4
-920.350816290
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
6.9246950
0.23098296222
c
6.9246950
0.23098296222
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SGG
518.3860
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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The hours that make us happy make us wise. -- John Masefield