Jump to
S1C2
Energy calculated at M06-2X/6-31G*
| hartrees |
Energy at 0K | -77.249176 |
Energy at 298.15K | -77.250185 |
HF Energy | -77.249176 |
Nuclear repulsion energy | 23.882509 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
696 |
659 |
0.00 |
|
|
|
2 |
A2" |
116 |
109 |
164.12 |
|
|
|
3 |
E' |
901 |
853 |
162.45 |
|
|
|
3 |
E' |
901 |
853 |
164.26 |
|
|
|
4 |
E' |
219 |
207 |
43.11 |
|
|
|
4 |
E' |
219 |
207 |
43.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1524.6 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 1443.8 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at M06-2X/6-31G*
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
1.741 |
0.000 |
Li3 |
1.508 |
-0.871 |
0.000 |
Li4 |
-1.508 |
-0.871 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7413 | 1.7413 | 1.7413 |
Li2 | 1.7413 | | 3.0161 | 3.0161 | Li3 | 1.7413 | 3.0161 | | 3.0161 | Li4 | 1.7413 | 3.0161 | 3.0161 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
N1 |
Li3 |
120.000 |
|
Li2 |
N1 |
Li4 |
120.000 |
Li3 |
N1 |
Li4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.778 |
|
|
|
2 |
Li |
0.259 |
|
|
|
3 |
Li |
0.259 |
|
|
|
4 |
Li |
0.259 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-2.195 |
0.000 |
0.000 |
y |
0.000 |
-2.195 |
0.000 |
z |
0.000 |
0.000 |
-21.529 |
|
Traceless |
| x | y | z |
x |
9.667 |
0.000 |
0.000 |
y |
0.000 |
9.667 |
0.000 |
z |
0.000 |
0.000 |
-19.335 |
|
Polar |
3z2-r2 | -38.669 |
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 |
15.479 |
0.000 |
0.000 |
y |
0.000 |
15.214 |
0.000 |
z |
0.000 |
0.000 |
14.754 |
<r2> (average value of r
2) Å
2
<r2> |
32.686 |
(<r2>)1/2 |
5.717 |
Jump to
S1C1
Energy calculated at M06-2X/6-31G*
| hartrees |
Energy at 0K | -77.249176 |
Energy at 298.15K | -77.250184 |
HF Energy | -77.249176 |
Nuclear repulsion energy | 23.885336 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
696 |
659 |
0.00 |
|
|
|
2 |
A1 |
115 |
109 |
164.20 |
|
|
|
3 |
E |
901 |
853 |
162.44 |
|
|
|
3 |
E |
901 |
853 |
164.25 |
|
|
|
4 |
E |
218 |
207 |
43.13 |
|
|
|
4 |
E |
218 |
207 |
43.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1524.7 cm
-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 1443.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at M06-2X/6-31G*
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
1.741 |
-0.000 |
Li3 |
1.508 |
-0.871 |
-0.000 |
Li4 |
-1.508 |
-0.871 |
-0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7411 | 1.7411 | 1.7411 |
Li2 | 1.7411 | | 3.0157 | 3.0157 | Li3 | 1.7411 | 3.0157 | | 3.0157 | Li4 | 1.7411 | 3.0157 | 3.0157 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Li2 |
N1 |
Li3 |
120.000 |
|
Li2 |
N1 |
Li4 |
120.000 |
Li3 |
N1 |
Li4 |
120.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.778 |
|
|
|
2 |
Li |
0.259 |
|
|
|
3 |
Li |
0.259 |
|
|
|
4 |
Li |
0.259 |
|
|
|
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 |
-0.005 |
0.005 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-2.197 |
0.000 |
0.000 |
y |
0.000 |
-2.197 |
0.000 |
z |
0.000 |
0.000 |
-21.528 |
|
Traceless |
| x | y | z |
x |
9.665 |
0.000 |
0.000 |
y |
0.000 |
9.665 |
0.000 |
z |
0.000 |
0.000 |
-19.330 |
|
Polar |
3z2-r2 | -38.661 |
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 |
15.475 |
0.000 |
0.000 |
y |
0.000 |
15.210 |
0.000 |
z |
0.000 |
0.000 |
14.750 |
<r2> (average value of r
2) Å
2
<r2> |
32.680 |
(<r2>)1/2 |
5.717 |