WebMO Job Summary
28: CF2 Singlet, Molecular Orbitals - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
CF
2
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-237.689779386 Hartree
Dipole Moment
0.6320 Debye
Server
10.50.25.25 (14410)
CPU time
1.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
84.8690376
2.83092637374
b
12.4118066
0.41401330383
c
10.8282169
0.36119043729
Partial Charges
Atom
Symbol
Charge
1
C
0.348540
2
F
-0.174270
3
F
-0.174270
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
B2
2
α
-24.76819 Ha
2
A1
2
α
-24.76818 Ha
3
A1
2
α
-10.37888 Ha
4
A1
2
α
-1.32315 Ha
5
B2
2
α
-1.2483 Ha
6
A1
2
α
-0.69402 Ha
7
B2
2
α
-0.58775 Ha
8
B1
2
α
-0.5411 Ha
9
A1
2
α
-0.53375 Ha
10
A2
2
α
-0.46516 Ha
11
B2
2
α
-0.43818 Ha
12
A1
2
α
-0.29727 Ha
13
B1
0
α
-0.07759 Ha
14
B2
0
α
0.16811 Ha
15
A1
0
α
0.20541 Ha
16
A1
0
α
0.47684 Ha
17
B1
0
α
0.50114 Ha
18
B2
0
α
0.51433 Ha
19
A1
0
α
0.56598 Ha
20
B2
0
α
1.04543 Ha
21
A1
0
α
1.0549 Ha
22
A1
0
α
1.09611 Ha
23
A2
0
α
1.15066 Ha
24
B1
0
α
1.18155 Ha
25
B2
0
α
1.32654 Ha
26
A1
0
α
1.3916 Ha
27
A2
0
α
1.41682 Ha
28
B1
0
α
1.46959 Ha
29
A1
0
α
1.53927 Ha
30
B2
0
α
1.62606 Ha
31
B2
0
α
1.79178 Ha
32
B1
0
α
1.79222 Ha
33
A2
0
α
1.83307 Ha
34
A1
0
α
1.90252 Ha
35
A1
0
α
2.0474 Ha
36
B2
0
α
2.13219 Ha
37
B2
0
α
2.21808 Ha
38
B1
0
α
2.40812 Ha
39
A2
0
α
2.47509 Ha
40
A1
0
α
2.63549 Ha
41
A1
0
α
2.98187 Ha
42
B2
0
α
3.01798 Ha
43
B2
0
α
4.04151 Ha
44
A1
0
α
4.05023 Ha
45
A1
0
α
4.14264 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS.