WebMO Job Summary
379199: C4H7O2Cl (R)-2-chlorobutyric acid, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
7
ClO
2
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-767.299661202 Hartree
Dipole Moment
1.9350 Debye
Server
batch (390383)
CPU time
2040 sec
Geometry Sequence Energies
Step
Energy
0
-767.257984965
1
-767.291744623
2
-767.297129086
3
-767.295448745
4
-767.298191782
5
-767.297045079
6
-767.298998131
7
-767.299423622
8
-767.299256408
9
-767.299519042
10
-767.299647627
11
-767.299660631
12
-767.299661079
13
-767.299661202
14
-767.299661202
15
-767.299661202
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.7940727
0.09320023321
b
1.5963160
0.05324737022
c
1.1936691
0.03981651533
Partial Charges
Atom
Symbol
Charge
1
C
-0.454013
2
C
-0.246143
3
C
-0.279004
4
C
0.598732
5
O
-0.555009
6
H
0.416608
7
O
-0.442026
8
H
0.209003
9
Cl
-0.060036
10
H
0.181049
11
H
0.158633
12
H
0.154601
13
H
0.172383
14
H
0.145221
Quote
AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION.