WebMO Job Summary
379825: BrI, Optimize + Vib Freq 12 proc + 10 - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/gen OPT FREQ Geom=Connectivity
Stoichiometry
BrI
Symmetry
C*V
RB3LYP Energy
-9493.68118719 Hartree
ZPE
0.000581 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-9493.677766 Hartree
Enthalpy
-9493.676822 Hartree
Free Energy
-9493.706257 Hartree
C
v
6.722 cal/mol-K
Entropy
61.951 cal/mol-K
Dipole Moment
0.7352 Debye
Server
batch (391010)
CPU time
126.7 sec
Geometry Sequence Energies
Step
Energy
0
-9493.68029433
1
-9493.68116913
2
-9493.68118719
3
-9493.68118719
4
-9493.68118719
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.6204461
0.05405226372
c
1.6204461
0.05405226372
Partial Charges
Atom
Symbol
Charge
1
I
0.098437
2
Br
-0.098437
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
254.9647
1.5188
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD