WebMO Job Summary
385131: Cl(-1) (water, 100), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=373
Method
B3LYP
Stoichiometry
Cl(1-)
Symmetry
OH
Basis
6-311+G(2d,p)
RB3LYP Energy
-460.414794085 Hartree
ZPE
0.000000 Hartree
Conditions
373.000K, 1.00000 atm
Internal Energy
-460.413022 Hartree
Enthalpy
-460.411841 Hartree
Free Energy
-460.434250 Hartree
C
v
2.981 cal/mol-K
Entropy
37.699 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (386714)
CPU time
108.8 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
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953