WebMO Job Summary
385041: C3H5OCl propionyl chloride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
3
H
5
ClO
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.857430546 Hartree
ZPE
0.075565 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-652.775926 Hartree
Enthalpy
-652.774982 Hartree
Free Energy
-652.811893 Hartree
C
v
19.351 cal/mol-K
Entropy
77.687 cal/mol-K
Dipole Moment
3.0738 Debye
Server
class (386624)
CPU time
744.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-652.850633469
1
-652.856417460
2
-652.857252437
3
-652.857383861
4
-652.857428384
5
-652.857430546
6
-652.857430546
7
-652.857430546
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.80755
0.29378824467
b
2.33051
0.07773744595
c
1.88536
0.06288884025
Partial Charges
Atom
Symbol
Charge
1
C
-0.468613
2
C
-0.126706
3
C
0.138274
4
O
-0.290592
5
Cl
0.052766
6
H
0.149143
7
H
0.149143
8
H
0.124846
9
H
0.135869
10
H
0.135869
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
75.1998
0.7500
2
A"
208.0196
0.5320
3
A'
223.0070
2.0462
4
A'
350.6539
27.6377
5
A'
422.9890
21.6845
6
A"
497.4100
0.7695
7
A'
692.8766
102.9186
8
A"
793.7688
6.4103
9
A'
914.9368
185.4914
10
A'
1013.6351
35.5654
11
A'
1099.3452
24.3231
12
A"
1101.2084
0.0473
13
A"
1283.1298
0.0813
14
A'
1361.4936
7.5487
15
A'
1422.7702
5.2239
16
A'
1451.1739
20.5377
17
A"
1494.7775
8.8927
18
A'
1502.7175
8.1923
19
A'
1879.3844
316.0351
20
A'
3042.6027
1.5112
21
A'
3045.1931
22.5561
22
A"
3068.2104
0.0872
23
A'
3109.4889
13.8406
24
A"
3115.1345
15.2369
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978