WebMO Job Summary
379121: AlCl3 aluminum trichloride, 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/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
AlCl
3
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-1623.23326641 Hartree
ZPE
0.004785 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-1623.223153 Hartree
Enthalpy
-1623.222209 Hartree
Free Energy
-1623.257808 Hartree
C
v
15.133 cal/mol-K
Entropy
74.924 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (390305)
CPU time
84.5 sec
Geometry Sequence Energies
Step
Energy
0
-1623.22714958
1
-1623.23278648
2
-1623.23326641
3
-1623.23326641
4
-1623.23326641
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.21167
0.07377337024
b
2.21167
0.07377337024
c
1.10584
0.03688685190
Partial Charges
Atom
Symbol
Charge
1
Al
0.575977
2
Cl
-0.191992
3
Cl
-0.191992
4
Cl
-0.191992
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
?A
147.1337
8.1680
2
?A
147.1357
8.1695
3
A2"
198.3587
38.4926
4
?B
377.2124
0.0000
5
?A
615.2251
190.6211
6
?A
615.2256
190.6142
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
E PUR SI MUOVE -- GALILEO GALILEI