WebMO Job Summary
395880: Br(-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
Br(1-)
Symmetry
OH
Basis
6-311+G(2d,p)
RB3LYP Energy
-2574.33583874 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2574.334422 Hartree
Enthalpy
-2574.333478 Hartree
Free Energy
-2574.352014 Hartree
C
v
2.981 cal/mol-K
Entropy
39.012 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (397453)
CPU time
152.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2574.33583874
1
-2574.33583874
2
-2574.33583874
Animation speed
Loop
None
Loop
Cycle
Partial Charges
Atom
Symbol
Charge
1
Br
-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
)
Quote
FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI