WebMO Job Summary
323255: AlCl5 EAS electrophile, Optimize + Vib Freq - 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
5
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2543.58882821 Hartree
ZPE
0.006723 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2543.572670 Hartree
Enthalpy
-2543.571726 Hartree
Free Energy
-2543.620813 Hartree
C
v
26.308 cal/mol-K
Entropy
103.312 cal/mol-K
Dipole Moment
2.5324 Debye
Server
batch (331008)
CPU time
51.6 sec
Geometry Sequence Energies
Step
Energy
0
-2543.58882821
1
-2543.58882821
2
-2543.58882821
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.03252
0.03444115996
b
0.64513
0.02151922047
c
0.61937
0.02065995936
Partial Charges
Atom
Symbol
Charge
1
Al
0.564274
2
Cl
-0.220423
3
Cl
-0.213091
4
Cl
-0.213091
5
Cl
0.034132
6
Cl
0.048199
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
37.5855
0.0186
2
A'
46.6913
1.0471
3
A"
89.9766
0.0322
4
A'
92.1030
1.1172
5
A'
135.0024
2.7672
6
A"
148.8682
6.7414
7
A'
171.5475
2.4712
8
A'
197.5642
97.3547
9
A'
370.5266
10.9267
10
A'
478.2495
13.0791
11
A'
584.0459
154.6982
12
A"
598.8580
177.9681
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE HURRIEDER I GO, THE BEHINDER I GET.