WebMO Job Summary
396: C2H2, 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
C
2
H
2
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-77.3137590543 Hartree
Dipole Moment
0.6667 Debye
Server
localhost (9725)
CPU time
1.1 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2150.1807890
71.72231093952
b
34.3055795
1.14431095862
c
33.8467183
1.12900499652
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
-
2
-
-10.202 Ha
2
-
2
-
-10.20025 Ha
3
-
2
-
-0.73688 Ha
4
-
2
-
-0.56483 Ha
5
-
2
-
-0.4849 Ha
6
-
2
-
-0.27691 Ha
7
-
2
-
-0.27637 Ha
8
-
0
-
0.00153 Ha
9
-
0
-
0.03757 Ha
10
-
0
-
0.13453 Ha
11
-
0
-
0.14908 Ha
12
-
0
-
0.40985 Ha
13
-
0
-
0.47678 Ha
14
-
0
-
0.53942 Ha
15
-
0
-
0.53993 Ha
16
-
0
-
0.61332 Ha
17
-
0
-
0.64363 Ha
18
-
0
-
0.77053 Ha
19
-
0
-
0.80306 Ha
20
-
0
-
0.92353 Ha
21
-
0
-
1.10514 Ha
22
-
0
-
1.18082 Ha
23
-
0
-
1.52755 Ha
24
-
0
-
1.55771 Ha
25
-
0
-
1.56218 Ha
26
-
0
-
1.63678 Ha
27
-
0
-
1.9179 Ha
28
-
0
-
1.92424 Ha
29
-
0
-
2.30892 Ha
30
-
0
-
2.47874 Ha
31
-
0
-
2.55414 Ha
32
-
0
-
3.04998 Ha
33
-
0
-
4.08163 Ha
34
-
0
-
4.24376 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN