Jump to
S1C2
S1C3
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -100.346298 |
Energy at 298.15K | -100.345385 |
HF Energy | -100.346298 |
Nuclear repulsion energy | 27.489863 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-2.084 |
C2 |
0.000 |
0.000 |
-0.148 |
N3 |
0.000 |
0.000 |
1.020 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 1.9355 | 3.1035 |
C2 | 1.9355 | | 1.1680 | N3 | 3.1035 | 1.1680 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
C2 |
N3 |
180.000 |
|
Li1 |
N3 |
C2 |
0.000 |
C2 |
Li1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.153 |
|
|
|
2 |
C |
0.296 |
|
|
|
3 |
N |
-0.449 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-9.525 |
9.525 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.493 |
0.000 |
0.000 |
y |
0.000 |
-14.493 |
0.000 |
z |
0.000 |
0.000 |
1.514 |
|
Traceless |
| x | y | z |
x |
-8.004 |
0.000 |
0.000 |
y |
0.000 |
-8.004 |
0.000 |
z |
0.000 |
0.000 |
16.007 |
|
Polar |
3z2-r2 | 32.014 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.502 |
0.000 |
0.000 |
y |
0.000 |
2.502 |
0.000 |
z |
0.000 |
0.000 |
4.694 |
<r2> (average value of r
2) Å
2
<r2> |
26.263 |
(<r2>)1/2 |
5.125 |
Jump to
S1C1
S1C3
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -100.351161 |
Energy at 298.15K | -100.350351 |
HF Energy | -100.351161 |
Nuclear repulsion energy | 28.200313 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
1.633 |
0.873 |
0.000 |
C2 |
-0.816 |
-0.697 |
0.000 |
N3 |
0.000 |
0.223 |
0.000 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 2.9090 | 1.7573 |
C2 | 2.9090 | | 1.2301 | N3 | 1.7573 | 1.2301 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
C2 |
N3 |
15.767 |
|
Li1 |
N3 |
C2 |
153.268 |
C2 |
Li1 |
N3 |
10.965 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.507 |
|
|
|
2 |
C |
-0.250 |
|
|
|
3 |
N |
-0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.014 |
9.188 |
0.000 |
9.188 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.518 |
-0.020 |
0.000 |
y |
-0.020 |
-1.957 |
0.000 |
z |
0.000 |
0.000 |
-14.518 |
|
Traceless |
| x | y | z |
x |
-6.280 |
-0.020 |
0.000 |
y |
-0.020 |
12.561 |
0.000 |
z |
0.000 |
0.000 |
-6.280 |
|
Polar |
3z2-r2 | -12.561 |
x2-y2 | -12.561 |
xy | -0.020 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.609 |
-0.003 |
0.000 |
y |
-0.003 |
4.748 |
0.000 |
z |
0.000 |
0.000 |
2.608 |
<r2> (average value of r
2) Å
2
<r2> |
24.331 |
(<r2>)1/2 |
4.933 |
Jump to
S1C1
S1C2
Energy calculated at wB97X-D/6-31+G**
| hartrees |
Energy at 0K | -100.351161 |
Energy at 298.15K | -100.350123 |
HF Energy | -100.351161 |
Nuclear repulsion energy | 28.198841 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at wB97X-D/6-31+G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
1.905 |
C2 |
0.000 |
0.000 |
-1.075 |
N3 |
0.000 |
0.000 |
0.105 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 2.9804 | 1.7998 |
C2 | 2.9804 | | 1.1806 | N3 | 1.7998 | 1.1806 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
C2 |
N3 |
0.000 |
|
Li1 |
N3 |
C2 |
180.000 |
C2 |
Li1 |
N3 |
0.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.507 |
|
|
|
2 |
C |
-0.250 |
|
|
|
3 |
N |
-0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
9.191 |
9.191 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.518 |
0.000 |
0.000 |
y |
0.000 |
-14.518 |
0.000 |
z |
0.000 |
0.000 |
-1.949 |
|
Traceless |
| x | y | z |
x |
-6.284 |
0.000 |
0.000 |
y |
0.000 |
-6.284 |
0.000 |
z |
0.000 |
0.000 |
12.569 |
|
Polar |
3z2-r2 | 25.137 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.609 |
0.000 |
0.000 |
y |
0.000 |
2.609 |
0.000 |
z |
0.000 |
0.000 |
4.749 |
<r2> (average value of r
2) Å
2
<r2> |
24.336 |
(<r2>)1/2 |
4.933 |