WebMO Job Summary
395881: Cl(-1) (water), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Water)
Method
B3LYP
Stoichiometry
Cl(1-)
Symmetry
OH
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.414794085 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.413378 Hartree
Enthalpy
-460.412434 Hartree
Free Energy
-460.429817 Hartree
C
v
2.981 cal/mol-K
Entropy
36.586 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (397454)
CPU time
110.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-460.414794085
1
-460.414794085
2
-460.414794085
Animation speed
Loop
None
Loop
Cycle
Partial Charges
Atom
Symbol
Charge
1
Cl
-1.000000
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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