WebMO Job Summary
58: COAu, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry
CAuO(1+)
Symmetry
C*V
RB3LYP Energy
-248.449575403 Hartree
ZPE
0.007295 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-248.438807 Hartree
Enthalpy
-248.437863 Hartree
Free Energy
-248.467799 Hartree
C
v
9.734 cal/mol-K
Entropy
63.005 cal/mol-K
Dipole Moment
0.1685 Debye
Server
localhost (784)
CPU time
9.3 sec
Geometry Sequence Energies
Step
Energy
0
-248.446797375
1
-248.449373229
2
-248.449574369
3
-248.449575403
4
-248.449575403
5
-248.449575403
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
2.8843123
0.09621030226
c
2.8843123
0.09621030226
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PI
316.1843
0.1115
2
PI
316.1843
0.1115
3
SG
397.7783
8.9523
4
SG
2172.0624
197.3868
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A great many people think they are thinking when they are merely rearranging their prejudices. -- William James