WebMO Job Summary
3044: CH4O, Molecular Orbitals - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N HF/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
CH
4
O
Symmetry
CS
Basis
6-31G(d)
RHF Energy
-115.035418301 Hartree
Dipole Moment
1.8668 Debye
Server
pauling.cs.moravian.edu (29567)
CPU time
1.7 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
131.0647482
4.37184941457
b
25.4222010
0.84799334745
c
24.5467583
0.81879172224
Partial Charges
Atom
Symbol
Charge
1
C
-0.166559
2
O
-0.726069
3
H
0.437222
4
H
0.174394
5
H
0.140506
6
H
0.140506
Molecular Orbitals
Display Range
-
/ 38
Orbital
Symmetry
Occupancy
Energy
Actions
1
-
2
-20.55540 Hartree
2
-
2
-11.26676 Hartree
3
-
2
-1.36033 Hartree
4
-
2
-0.92682 Hartree
5
-
2
-0.69367 Hartree
6
-
2
-0.62085 Hartree
7
-
2
-0.59534 Hartree
8
-
2
-0.49734 Hartree
9
-
2
-0.44329 Hartree
10
-
0
0.22683 Hartree
11
-
0
0.28033 Hartree
12
-
0
0.32376 Hartree
13
-
0
0.33056 Hartree
14
-
0
0.38758 Hartree
15
-
0
0.76239 Hartree
16
-
0
0.77453 Hartree
17
-
0
0.79853 Hartree
18
-
0
1.05527 Hartree
19
-
0
1.13000 Hartree
20
-
0
1.15183 Hartree
21
-
0
1.18942 Hartree
22
-
0
1.21800 Hartree
23
-
0
1.25376 Hartree
24
-
0
1.27027 Hartree
25
-
0
1.40971 Hartree
26
-
0
1.72486 Hartree
27
-
0
1.77531 Hartree
28
-
0
1.87133 Hartree
29
-
0
2.03234 Hartree
30
-
0
2.38759 Hartree
31
-
0
2.45623 Hartree
32
-
0
2.47773 Hartree
33
-
0
2.70444 Hartree
34
-
0
2.75588 Hartree
35
-
0
2.82371 Hartree
36
-
0
3.16740 Hartree
37
-
0
4.13602 Hartree
38
-
0
4.64214 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark