WebMO Job Summary
467226: C, Natural Bond Orbitals 6.0/NRT - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity
Stoichiometry
C(3)
Symmetry
OH
Basis
6-31G(d)
UB3LYP Energy
-37.8462799747 Hartree
Dipole Moment
0.0000 Debye
Server
batch (478448)
CPU time
1.6 sec
Molecular Orbitals
Display Range
-
/ 30
Orbital
Symmetry
Occupancy
Energy
Actions
1
A1G
1
-10.30209 Hartree
2
-
1
-0.57683 Hartree
3
-
1
-0.25272 Hartree
4
-
1
-0.25272 Hartree
5
-
0
-0.13885 Hartree
6
-
0
0.51062 Hartree
7
-
0
0.51062 Hartree
8
-
0
0.53609 Hartree
9
-
0
0.56594 Hartree
10
T2G
0
1.63288 Hartree
11
-
0
1.63288 Hartree
12
T2G
0
1.64345 Hartree
13
T2G
0
1.64345 Hartree
14
-
0
1.66178 Hartree
15
A1G
0
3.75276 Hartree
16
A1G
1
-10.27522 Hartree
17
-
1
-0.46547 Hartree
18
-
0
-0.10581 Hartree
19
-
0
-0.05569 Hartree
20
-
0
-0.05569 Hartree
21
-
0
0.55396 Hartree
22
-
0
0.59097 Hartree
23
-
0
0.59097 Hartree
24
-
0
0.61887 Hartree
25
-
0
1.71290 Hartree
26
T2G
0
1.72768 Hartree
27
T2G
0
1.72768 Hartree
28
T2G
0
1.77243 Hartree
29
-
0
1.77243 Hartree
30
A1G
0
3.82094 Hartree
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density
Natural Population Analysis
Atom
Symbol
Charge
1
C
-1.00000
Natural Population Analysis
Atom
Symbol
Charge
1
C
1.00000
Natural Atomic Orbitals
Display Range
-
/ 15
Orbital
Description
Occupancy
Energy
Actions
1
C1 Cor(1s)
********** Hartree
2
C1 Val(2s)
********** Hartree
3
C1 Ryd(3s)
********** Hartree
4
C1 Ryd(4s)
********** Hartree
5
C1 Val(2p)
********** Hartree
6
C1 Ryd(3p)
********** Hartree
7
C1 Val(2p)
********** Hartree
8
C1 Ryd(3p)
********** Hartree
9
C1 Val(2p)
********** Hartree
10
C1 Ryd(3p)
********** Hartree
11
C1 Ryd(3d)
********** Hartree
12
C1 Ryd(3d)
********** Hartree
13
C1 Ryd(3d)
********** Hartree
14
C1 Ryd(3d)
********** Hartree
15
C1 Ryd(3d)
********** Hartree
Natural Hybrid Orbitals
Display Range
-
/ 30
Orbital
Description
Occupancy
Energy
Actions
1
CR(1)C1 s(100.00%)
********** Hartree
2
LP(1)C1 s(99.99%)p0.00(0.00%)d0.00(0.01%)
********** Hartree
3
LP(2)C1 s(0.00%)p1.00(100.00%)
********** Hartree
4
LP(3)C1 s(0.00%)p1.00(100.00%)
********** Hartree
5
RY(1)C1 s(100.00%)
********** Hartree
6
RY(2)C1 s(89.07%)p0.00(0.00%)d0.12(10.93%)
********** Hartree
7
RY(3)C1 s(0.00%)p1.00(100.00%)
********** Hartree
8
RY(4)C1 s(0.00%)p1.00(100.00%)
********** Hartree
9
RY(5)C1 s(0.00%)p1.00(100.00%)
********** Hartree
10
RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
11
RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
12
RY(8)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
13
RY(9)C1 s(8.44%)p0.00(0.00%)d10.85(91.56%)
********** Hartree
14
RY(10)C1 s(2.50%)p0.00(0.00%)d38.92(97.50%)
********** Hartree
15
CR(1)C1 s(100.00%)
********** Hartree
16
LP(1)C1 s(99.99%)p0.00(0.00%)d0.00(0.01%)
********** Hartree
17
LP(2)C1 s(0.00%)p1.00(100.00%)
********** Hartree
18
LP(3)C1 s(0.00%)p1.00(100.00%)
********** Hartree
19
RY(1)C1 s(100.00%)
********** Hartree
20
RY(2)C1 s(89.07%)p0.00(0.00%)d0.12(10.93%)
********** Hartree
21
RY(3)C1 s(0.00%)p1.00(100.00%)
********** Hartree
22
RY(4)C1 s(0.00%)p1.00(100.00%)
********** Hartree
23
RY(5)C1 s(0.00%)p1.00(100.00%)
********** Hartree
24
RY(6)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
25
RY(7)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
26
RY(8)C1 s(0.00%)p0.00(0.00%)d1.00(100.00%)
********** Hartree
27
RY(9)C1 s(8.44%)p0.00(0.00%)d10.85(91.56%)
********** Hartree
28
RY(10)C1 s(2.50%)p0.00(0.00%)d38.92(97.50%)
********** Hartree
29
********** Hartree
30
********** Hartree
Natural Bond Orbitals
Display Range
-
/ 30
Orbital
Description
NHOs
Occupancy
Energy
Actions
1
CR(1)C1
1
********** Hartree
2
LP(1)C1
2
********** Hartree
3
LP(2)C1
3
********** Hartree
4
LP(3)C1
4
********** Hartree
5
LV(1)C1
4
********** Hartree
6
RY(1)C1
5
********** Hartree
7
RY(2)C1
6
********** Hartree
8
RY(3)C1
7
********** Hartree
9
RY(4)C1
8
********** Hartree
10
RY(5)C1
9
********** Hartree
11
RY(6)C1
10
********** Hartree
12
RY(7)C1
11
********** Hartree
13
RY(8)C1
12
********** Hartree
14
RY(9)C1
13
********** Hartree
15
RY(10)C1
14
********** Hartree
16
CR(1)C1
15
********** Hartree
17
LP(1)C1
16
********** Hartree
18
LP(2)C1
17
********** Hartree
19
LP(3)C1
18
********** Hartree
20
LV(1)C1
18
********** Hartree
21
RY(1)C1
19
********** Hartree
22
RY(2)C1
20
********** Hartree
23
RY(3)C1
21
********** Hartree
24
RY(4)C1
22
********** Hartree
25
RY(5)C1
23
********** Hartree
26
RY(6)C1
24
********** Hartree
27
RY(7)C1
25
********** Hartree
28
RY(8)C1
26
********** Hartree
29
RY(9)C1
27
********** Hartree
30
RY(10)C1
28
********** Hartree
Quote
COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE