WebMO Job Summary
56: C2O2Au+, 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
C
2
AuO
2
(1+)
Symmetry
D*H
RB3LYP Energy
-361.807235257 Hartree
ZPE
0.015230 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-361.785956 Hartree
Enthalpy
-361.785011 Hartree
Free Energy
-361.820790 Hartree
C
v
18.181 cal/mol-K
Entropy
75.302 cal/mol-K
Dipole Moment
0.0000 Debye
Server
localhost (709)
CPU time
11.4 sec
Geometry Sequence Energies
Step
Energy
0
-361.803660782
1
-361.807148156
2
-361.807235257
3
-361.807235257
4
-361.807235257
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
1.2246569
0.04085015708
c
1.2246569
0.04085015708
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
PIU
65.5589
0.1336
2
PIU
65.5589
0.1336
3
PIG
320.0829
0.0000
4
PIG
320.0829
0.0000
5
SGU
346.6513
27.3863
6
SGG
382.1806
0.0000
7
PIU
409.5093
4.0726
8
PIU
409.5093
4.0726
9
SGU
2163.7743
482.4895
10
SGG
2202.0843
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY