WebMO Job Summary
1998: C2H2 ERE, Molecular Orbitals - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N HF/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity
Stoichiometry
C
2
H
2
Symmetry
D*H
Basis
6-31G(d)
RHF Energy
-76.8178264595 Hartree
Dipole Moment
0.0000 Debye
Server
pauling.cs.moravian.edu (26995)
CPU time
1.4 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.0000000
0.00000000000
b
36.3112247
1.21121208126
c
36.3112247
1.21121208126
Partial Charges
Atom
Symbol
Charge
1
C
-0.276028
2
C
-0.276028
3
H
0.276028
4
H
0.276028
Molecular Orbitals
Display Range
-
/ 34
Orbital
Symmetry
Occupancy
Energy
Actions
1
SGG
2
-11.23453 Hartree
2
SGU
2
-11.23041 Hartree
3
SGG
2
-1.02490 Hartree
4
SGU
2
-0.76000 Hartree
5
SGG
2
-0.67334 Hartree
6
PIU
2
-0.40450 Hartree
7
PIU
2
-0.40450 Hartree
8
PIG
0
0.22228 Hartree
9
PIG
0
0.22228 Hartree
10
SGU
0
0.25307 Hartree
11
SGG
0
0.29773 Hartree
12
SGU
0
0.62502 Hartree
13
SGG
0
0.64252 Hartree
14
PIU
0
0.74279 Hartree
15
PIU
0
0.74279 Hartree
16
PIG
0
0.91266 Hartree
17
PIG
0
0.91266 Hartree
18
SGU
0
0.93994 Hartree
19
SGG
0
1.04409 Hartree
20
SGG
0
1.30452 Hartree
21
SGU
0
1.59258 Hartree
22
SGU
0
1.76141 Hartree
23
PIU
0
1.80858 Hartree
24
PIU
0
1.80858 Hartree
25
DLTG
0
1.81192 Hartree
26
DLTG
0
1.81192 Hartree
27
DLTU
0
2.26235 Hartree
28
DLTU
0
2.26235 Hartree
29
SGG
0
2.79300 Hartree
30
PIG
0
2.84615 Hartree
31
PIG
0
2.84615 Hartree
32
SGU
0
3.64927 Hartree
33
SGG
0
4.58620 Hartree
34
SGU
0
4.78434 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY