Jump to
S1C2
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -77.178083 |
Energy at 298.15K | -77.178914 |
HF Energy | -77.178083 |
Nuclear repulsion energy | 24.043890 |
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 PBEPBE/cc-pVTZ
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' |
657 |
653 |
0.00 |
|
|
|
2 |
A2" |
79 |
79 |
97.60 |
|
|
|
3 |
E' |
863 |
857 |
32.65 |
|
|
|
3 |
E' |
863 |
857 |
32.67 |
|
|
|
4 |
E' |
186 |
185 |
17.66 |
|
|
|
4 |
E' |
186 |
185 |
17.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1417.4 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1407.7 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 PBEPBE/cc-pVTZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.000 |
Li2 |
0.000 |
1.730 |
0.000 |
Li3 |
1.498 |
-0.865 |
0.000 |
Li4 |
-1.498 |
-0.865 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7296 | 1.7296 | 1.7296 |
Li2 | 1.7296 | | 2.9958 | 2.9958 | Li3 | 1.7296 | 2.9958 | | 2.9958 | Li4 | 1.7296 | 2.9958 | 2.9958 | |
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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.094 |
|
|
|
2 |
Li |
-0.031 |
|
|
|
3 |
Li |
-0.031 |
|
|
|
4 |
Li |
-0.031 |
|
|
|
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 |
-3.936 |
0.000 |
0.000 |
y |
0.000 |
-3.936 |
0.000 |
z |
0.000 |
0.000 |
-22.849 |
|
Traceless |
| x | y | z |
x |
9.457 |
0.000 |
0.000 |
y |
0.000 |
9.457 |
0.000 |
z |
0.000 |
0.000 |
-18.913 |
|
Polar |
3z2-r2 | -37.827 |
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 |
22.287 |
0.000 |
0.000 |
y |
0.000 |
22.316 |
0.000 |
z |
0.000 |
0.000 |
22.598 |
<r2> (average value of r
2) Å
2
<r2> |
33.321 |
(<r2>)1/2 |
5.772 |
Jump to
S1C1
Energy calculated at PBEPBE/cc-pVTZ
| hartrees |
Energy at 0K | -77.178083 |
Energy at 298.15K | -77.178915 |
HF Energy | -77.178083 |
Nuclear repulsion energy | 24.041122 |
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 PBEPBE/cc-pVTZ
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 |
657 |
653 |
0.00 |
|
|
|
2 |
A1 |
80 |
79 |
97.51 |
|
|
|
3 |
E |
863 |
857 |
32.65 |
|
|
|
3 |
E |
862 |
857 |
32.67 |
|
|
|
4 |
E |
187 |
185 |
17.65 |
|
|
|
4 |
E |
186 |
185 |
17.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1417.3 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1407.5 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 PBEPBE/cc-pVTZ
Point Group is C3v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
0.002 |
Li2 |
0.000 |
1.730 |
-0.001 |
Li3 |
1.498 |
-0.865 |
-0.001 |
Li4 |
-1.498 |
-0.865 |
-0.001 |
Atom - Atom Distances (Å)
|
N1 |
Li2 |
Li3 |
Li4 |
N1 | | 1.7298 | 1.7298 | 1.7298 |
Li2 | 1.7298 | | 2.9962 | 2.9962 | Li3 | 1.7298 | 2.9962 | | 2.9962 | Li4 | 1.7298 | 2.9962 | 2.9962 | |
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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
0.093 |
|
|
|
2 |
Li |
-0.031 |
|
|
|
3 |
Li |
-0.031 |
|
|
|
4 |
Li |
-0.031 |
|
|
|
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 |
-0.012 |
0.012 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-3.934 |
0.000 |
0.000 |
y |
0.000 |
-3.934 |
0.000 |
z |
0.000 |
0.000 |
-22.851 |
|
Traceless |
| x | y | z |
x |
9.459 |
0.000 |
0.000 |
y |
0.000 |
9.459 |
0.000 |
z |
0.000 |
0.000 |
-18.917 |
|
Polar |
3z2-r2 | -37.834 |
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 |
22.294 |
0.000 |
0.000 |
y |
0.000 |
22.323 |
-0.000 |
z |
0.000 |
-0.000 |
22.606 |
<r2> (average value of r
2) Å
2
<r2> |
33.327 |
(<r2>)1/2 |
5.773 |