WebMO Job Summary
385857: ClBr, 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
Method
B3LYP
Stoichiometry
BrCl
Symmetry
C*V
Basis
6-311+G(2d,p)
RB3LYP Energy
-3034.34792009 Hartree
ZPE
0.000966 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3034.344307 Hartree
Enthalpy
-3034.343363 Hartree
Free Energy
-3034.370636 Hartree
C
v
6.386 cal/mol-K
Entropy
57.401 cal/mol-K
Dipole Moment
0.4981 Debye
Server
class (387440)
CPU time
154.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-3034.34690416
1
-3034.34790338
2
-3034.34792009
3
-3034.34792009
4
-3034.34792009
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
4.3632674
0.14554293424
c
4.3632674
0.14554293424
Partial Charges
Atom
Symbol
Charge
1
Br
0.026997
2
Cl
-0.026997
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
SG
423.8091
1.5638
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS.