WebMO Job Summary
364: C2H2 fragment from Ni complex, 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
C2V
Basis
6-31G(d)
RB3LYP Energy
-77.3099943194 Hartree
Dipole Moment
0.7599 Debye
Server
localhost (5665)
CPU time
0.9 sec
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1797.7366641
59.96604037651
b
34.0614791
1.13616864571
c
33.4281209
1.11504209022
Molecular Orbitals
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Orbital
Symmetry
Occupancy
Spin
Energy
Actions
1
A1
2
-
-10.20417 Ha
2
B2
2
-
-10.20256 Ha
3
A1
2
-
-0.7348 Ha
4
B2
2
-
-0.56442 Ha
5
A1
2
-
-0.48365 Ha
6
B1
2
-
-0.27494 Ha
7
A1
2
-
-0.27482 Ha
8
B2
0
-
-0.00883 Ha
9
A2
0
-
0.03803 Ha
10
B2
0
-
0.13819 Ha
11
A1
0
-
0.14587 Ha
12
B2
0
-
0.40746 Ha
13
A1
0
-
0.47769 Ha
14
B1
0
-
0.53963 Ha
15
A1
0
-
0.54097 Ha
16
B2
0
-
0.61021 Ha
17
A2
0
-
0.64411 Ha
18
A1
0
-
0.74833 Ha
19
B2
0
-
0.82607 Ha
20
A1
0
-
0.91384 Ha
21
B2
0
-
1.09989 Ha
22
B2
0
-
1.18084 Ha
23
B1
0
-
1.47822 Ha
24
A1
0
-
1.56011 Ha
25
B1
0
-
1.56032 Ha
26
A1
0
-
1.66493 Ha
27
A2
0
-
1.90953 Ha
28
B2
0
-
1.92516 Ha
29
A1
0
-
2.30566 Ha
30
A2
0
-
2.43983 Ha
31
B2
0
-
2.56715 Ha
32
B2
0
-
3.02884 Ha
33
A1
0
-
4.07057 Ha
34
B2
0
-
4.23732 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Quote
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON