WebMO Job Summary
225150: Br(-1) bromide (acetonitrile), 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 SCRF=(PCM,Solvent=Acetonitrile)
Method
B3LYP
Stoichiometry
Br(1-)
Symmetry
OH
Basis
6-311+G(2d,p)
RB3LYP Energy
-2574.33422477 Hartree
ZPE
0.000000 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2574.332808 Hartree
Enthalpy
-2574.331864 Hartree
Free Energy
-2574.350400 Hartree
C
v
2.981 cal/mol-K
Entropy
39.012 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (226154)
CPU time
11.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-2574.33422477
1
-2574.33422477
2
-2574.33422477
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
THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE