Jump to
S1C2
S1C3
Energy calculated at B3LYP/Def2TZVPP
| hartrees |
Energy at 0K | -100.420305 |
Energy at 298.15K | -100.419395 |
HF Energy | -100.420305 |
Nuclear repulsion energy | 27.783435 |
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 B3LYP/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
-2.055 |
C2 |
0.000 |
0.000 |
-0.150 |
N3 |
0.000 |
0.000 |
1.009 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 1.9053 | 3.0643 |
C2 | 1.9053 | | 1.1590 | N3 | 3.0643 | 1.1590 | |
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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.811 |
|
|
|
2 |
C |
-0.647 |
|
|
|
3 |
N |
-0.164 |
|
|
|
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 |
-9.085 |
9.085 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.333 |
0.000 |
0.000 |
y |
0.000 |
-14.333 |
0.000 |
z |
0.000 |
0.000 |
0.907 |
|
Traceless |
| x | y | z |
x |
-7.620 |
0.000 |
0.000 |
y |
0.000 |
-7.620 |
0.000 |
z |
0.000 |
0.000 |
15.240 |
|
Polar |
3z2-r2 | 30.480 |
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 |
2.658 |
0.000 |
0.000 |
y |
0.000 |
2.658 |
0.000 |
z |
0.000 |
0.000 |
4.497 |
<r2> (average value of r
2) Å
2
<r2> |
25.740 |
(<r2>)1/2 |
5.073 |
Jump to
S1C1
S1C3
Energy calculated at B3LYP/Def2TZVPP
| hartrees |
Energy at 0K | -100.422987 |
Energy at 298.15K | -100.422194 |
HF Energy | -100.422987 |
Nuclear repulsion energy | 29.432804 |
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 B3LYP/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
1.299 |
-0.659 |
0.000 |
C2 |
-0.650 |
-0.370 |
0.000 |
N3 |
0.000 |
0.599 |
0.000 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 1.9701 | 1.8085 |
C2 | 1.9701 | | 1.1664 | N3 | 1.8085 | 1.1664 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li1 |
C2 |
N3 |
64.604 |
|
Li1 |
N3 |
C2 |
79.762 |
C2 |
Li1 |
N3 |
35.634 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.676 |
|
|
|
2 |
C |
-0.372 |
|
|
|
3 |
N |
-0.305 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.583 |
-2.350 |
0.000 |
6.990 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-6.047 |
-5.739 |
0.000 |
y |
-5.739 |
-15.289 |
0.000 |
z |
0.000 |
0.000 |
-14.488 |
|
Traceless |
| x | y | z |
x |
8.842 |
-5.739 |
0.000 |
y |
-5.739 |
-5.022 |
0.000 |
z |
0.000 |
0.000 |
-3.820 |
|
Polar |
3z2-r2 | -7.640 |
x2-y2 | 9.242 |
xy | -5.739 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.740 |
0.357 |
0.000 |
y |
0.357 |
3.483 |
0.000 |
z |
0.000 |
0.000 |
2.878 |
<r2> (average value of r
2) Å
2
<r2> |
20.742 |
(<r2>)1/2 |
4.554 |
Jump to
S1C1
S1C2
Energy calculated at B3LYP/Def2TZVPP
| hartrees |
Energy at 0K | -100.425341 |
Energy at 298.15K | -100.424275 |
HF Energy | -100.425341 |
Nuclear repulsion energy | 28.538976 |
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 B3LYP/Def2TZVPP
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Li1 |
0.000 |
0.000 |
1.880 |
C2 |
0.000 |
0.000 |
-1.065 |
N3 |
0.000 |
0.000 |
0.107 |
Atom - Atom Distances (Å)
|
Li1 |
C2 |
N3 |
Li1 | | 2.9446 | 1.7724 |
C2 | 2.9446 | | 1.1723 | N3 | 1.7724 | 1.1723 | |
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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Li |
0.761 |
|
|
|
2 |
C |
-0.344 |
|
|
|
3 |
N |
-0.417 |
|
|
|
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 |
8.823 |
8.823 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-14.355 |
0.000 |
0.000 |
y |
0.000 |
-14.355 |
0.000 |
z |
0.000 |
0.000 |
-2.662 |
|
Traceless |
| x | y | z |
x |
-5.847 |
0.000 |
0.000 |
y |
0.000 |
-5.847 |
0.000 |
z |
0.000 |
0.000 |
11.693 |
|
Polar |
3z2-r2 | 23.386 |
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 |
2.743 |
0.000 |
0.000 |
y |
0.000 |
2.743 |
0.000 |
z |
0.000 |
0.000 |
4.638 |
<r2> (average value of r
2) Å
2
<r2> |
23.860 |
(<r2>)1/2 |
4.885 |