WebMO Job Summary
535862: C2H5Cl ethyl chloride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
5
Cl
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-539.426259336 Hartree
ZPE
0.067118 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-539.355120 Hartree
Enthalpy
-539.354176 Hartree
Free Energy
-539.385371 Hartree
C
v
12.421 cal/mol-K
Entropy
65.657 cal/mol-K
Dipole Moment
2.2693 Debye
Server
batch (548915)
CPU time
203.2 sec
Geometry Sequence Energies
Step
Energy
0
-539.424055166
1
-539.425923831
2
-539.426243147
3
-539.426257612
4
-539.426259336
5
-539.426259336
6
-539.426259336
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
31.42803
1.04832623908
b
5.35424
0.17859822211
c
4.85408
0.16191468032
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
265.0095
0.0954
2
A'
330.8930
3.3569
3
A'
657.1999
32.3741
4
A"
797.3514
3.6152
5
A'
989.4985
19.8930
6
A"
1092.4954
0.0006
7
A'
1098.5629
1.3132
8
A"
1290.1883
0.5472
9
A'
1340.5145
46.3486
10
A'
1440.8264
4.5483
11
A"
1514.3099
6.8386
12
A'
1519.4278
1.1651
13
A'
1531.3469
2.5127
14
A'
3055.1573
16.7580
15
A'
3104.4017
10.4000
16
A'
3126.3047
28.4646
17
A"
3139.8870
4.0117
18
A"
3168.0546
22.9721
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880