WebMO Job Summary
65: Cl2Au, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry
AuCl
2
(1-)
Symmetry
D*H
RB3LYP Energy
-165.551244191 Hartree
ZPE
0.001748 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-165.544767 Hartree
Enthalpy
-165.543822 Hartree
Free Energy
-165.577331 Hartree
C
v
12.244 cal/mol-K
Entropy
70.525 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (1082)
CPU time
6.4 sec
Geometry Sequence Energies
Step
Energy
0
-165.548395152
1
-165.550935583
2
-165.551244191
3
-165.551244191
4
-165.551244191
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.2275844
0.04094780797
c
1.2275844
0.04094780797
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
87.3272
5.7242
2
PIU
87.3272
5.7242
3
SGG
277.6106
0.0000
4
SGU
315.2112
62.3958
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND