WebMO Job Summary
556921: Cl(-1) chloride in water, Optimize + Vib Freq - Gaussian
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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(1-)
Symmetry
OH
Basis
6-31G(d)
RB3LYP Energy
-460.36942177 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-460.368005 Hartree
Enthalpy
-460.367061 Hartree
Free Energy
-460.384445 Hartree
C
v
2.981 cal/mol-K
Entropy
36.586 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (569984)
CPU time
124.4 sec
Geometry Sequence Energies
Step
Energy
0
-460.369421770
1
-460.369421770
2
-460.369421770
Animation speed
Loop
None
Loop
Cycle
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TWO ROADS DIVERGED IN A WOOD, AND I-- I TOOK THE ONE LESS TRAVELED BY, AND THAT HAS MADE ALL THE DIFFERENCE. -- ROBERT FROST