WebMO Job Summary
63: ClAu, 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
Symmetry
C*V
RB3LYP Energy
-150.416796089 Hartree
ZPE
0.000730 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-150.413310 Hartree
Enthalpy
-150.412366 Hartree
Free Energy
-150.441191 Hartree
C
v
6.603 cal/mol-K
Entropy
60.667 cal/mol-K
Dipole Moment
4.0718 Debye
Server
localhost (976)
CPU time
5.1 sec
Geometry Sequence Energies
Step
Energy
0
-150.416725325
1
-150.416787906
2
-150.416796089
3
-150.416796089
4
-150.416796089
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
3.0420083
0.10147047462
c
3.0420083
0.10147047462
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
SG
320.3917
6.2227
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID